Metabolite Thiophene-4,5-epoxide

Name

Thiophene-4,5-epoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 276.308
Monoisotopic: 276.045629562

Chemical Formula

C₁₄H₁₂O₄S

InChI Key

SDGBIPHZPNRUFG-UHFFFAOYSA-N

InChI

InChI=1S/C14H12O4S/c1-7(13(16)17)8-2-4-9(5-3-8)12(15)11-6-10-14(18-10)19-11/h2-7,10,14H,1H3,(H,16,17)

IUPAC Name

2-(4-{6-oxa-2-thiabicyclo[3.1.0]hex-3-ene-3-carbonyl}phenyl)propanoic acid

SMILES

CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC2OC2S1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-001i-2920000000-651ad0632600c8035bd0
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0059-0090000000-8f0e2b2779592e43be11
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-b0b1f350e79d7f029a19
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-1090000000-e450a808c9f545d21518
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0920000000-086e9737d59ec9eb8028
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fai-2960000000-0f821cccfede38a2c46c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0930000000-4d798689970bdfcbd185

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.3397129	predicted	DarkChem Lite v0.1.0
[M-H]-	156.12746	predicted	DeepCCS 1.0 (2019)
[M+H]+	176.1333129	predicted	DarkChem Lite v0.1.0
[M+H]+	158.52303	predicted	DeepCCS 1.0 (2019)
[M+Na]+	175.3739129	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.53557	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties