CID 4961775

17431-98-0

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

CC1=CC=C(C=C1)SC(C)C(=O)O

InChI

InChI=1S/C10H12O2S/c1-7-3-5-9(6-4-7)13-8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)

InChIKey

QZQJNDLCXSAWEN-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 196.0558 Da
Monoisotopic Mass: 2.8
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]+	197.06308	141.7
[M+Na]+	219.04502	153.1
[M+NH4]+	214.08962	150.1
[M+K]+	235.01896	145.9
[M-H]-	195.04852	143.1
[M+Na-2H]-	217.03047	146.8
[M]+	196.05525	144.1
[M]-	196.05635	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe