Metabolite 5-methoxyindole-3-carboxylic acid

Name

5-methoxyindole-3-carboxylic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 191.186
Monoisotopic: 191.058243154

Chemical Formula

C₁₀H₉NO₃

InChI Key

RVVSEZGJCOAUED-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,11H,1H3,(H,12,13)

IUPAC Name

5-methoxy-1H-indole-3-carboxylic acid

SMILES

COC1=CC2=C(NC=C2C(O)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-006x-0900000000-c27f3677e051bd0b580d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-0900000000-3094a6152754fa46a9ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-b3f3be68d1ba183f2028
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-0900000000-432e8ec4a9734cb4884e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-3900000000-99c4d76774686388dec7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-032f6ec87309303f5f89

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	146.2740541	predicted	DarkChem Lite v0.1.0
[M-H]-	146.8549541	predicted	DarkChem Lite v0.1.0
[M-H]-	136.81116	predicted	DeepCCS 1.0 (2019)
[M+H]+	148.7578541	predicted	DarkChem Lite v0.1.0
[M+H]+	146.9193541	predicted	DarkChem Lite v0.1.0
[M+H]+	139.16914	predicted	DeepCCS 1.0 (2019)
[M+Na]+	146.6221541	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.2135541	predicted	DarkChem Lite v0.1.0
[M+Na]+	147.29489	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties