CID 13530533

(2z)-3-[(4-methylphenyl)sulfanyl]prop-2-enoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

CC1=CC=C(C=C1)S/C=C\C(=O)O

InChI

InChI=1S/C10H10O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-7H,1H3,(H,11,12)/b7-6-

InChIKey

VKDXMULQZDVYFG-SREVYHEPSA-N

Compound name

(Z)-3-(4-methylphenyl)sulfanylprop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	139.8
[M+Na]+	217.029368	147.7
[M-H]-	193.032874	142.5
[M+NH4]+	212.073973	159.3
[M+K]+	233.003308	143.9
[M+H-H2O]+	177.037410	134.4
[M+HCOO]-	239.038351	157.1
[M+CH3COO]-	253.054001	179.1
[M+Na-2H]-	215.014816	141.9
[M]+	194.03960142	141.6
[M]-	194.04069858	141.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.