CID 5474136

2-(styrylthio)acetic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

C1=CC=C(C=C1)/C=C/SCC(=O)O

InChI

InChI=1S/C10H10O2S/c11-10(12)8-13-7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,12)/b7-6+

InChIKey

IUEVBKDVPSQVLM-VOTSOKGWSA-N

Compound name

2-[(E)-2-phenylethenyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 194.04015 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	195.047426	140.6
[M+Na]+	217.029368	147.7
[M-H]-	193.032874	142.9
[M+NH4]+	212.073973	159.8
[M+K]+	233.003308	143.8
[M+H-H2O]+	177.037410	135.0
[M+HCOO]-	239.038351	157.9
[M+CH3COO]-	253.054001	178.0
[M+Na-2H]-	215.014816	143.4
[M]+	194.03960142	141.9
[M]-	194.04069858	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe