Metabolite des-4-chlorobenzoyl-indomethacin

Name

des-4-chlorobenzoyl-indomethacin

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 219.2365
Monoisotopic: 219.089543287

Chemical Formula

C₁₂H₁₃NO₃

InChI Key

TXWGINUZLBAKDF-UHFFFAOYSA-N

InChI

InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)

IUPAC Name

2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

SMILES

COC1=CC2=C(NC(C)=C2CC(O)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0g6r-1930000000-c902052d62113a2bd761
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0090000000-d69866e67d22dd9d1242
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-3900000000-6477c4d95fc43b07e776
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0229-0930000000-1d1c0144b5a2513ca2ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2910000000-0d363a53b715999fa251
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0036-1900000000-d5360484957e6b7eb4a5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4l-1900000000-1d38b237cc594a561732

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.6052069	predicted	DarkChem Lite v0.1.0
[M-H]-	158.9929069	predicted	DarkChem Lite v0.1.0
[M-H]-	158.6052069	predicted	DarkChem Lite v0.1.0
[M-H]-	158.9929069	predicted	DarkChem Lite v0.1.0
[M-H]-	147.9044	predicted	DeepCCS 1.0 (2019)
[M-H]-	147.9044	predicted	DeepCCS 1.0 (2019)
[M+H]+	159.5672069	predicted	DarkChem Lite v0.1.0
[M+H]+	159.4536069	predicted	DarkChem Lite v0.1.0
[M+H]+	159.5672069	predicted	DarkChem Lite v0.1.0
[M+H]+	159.4536069	predicted	DarkChem Lite v0.1.0
[M+H]+	150.2624	predicted	DeepCCS 1.0 (2019)
[M+H]+	150.2624	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.1759069	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.1569069	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.1759069	predicted	DarkChem Lite v0.1.0
[M+Na]+	159.1569069	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.35555	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.35555	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties