CID 83694

3-[(4-methylphenyl)thio]propionic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

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

InChI

InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

InChIKey

ZRYGVBRPRKRFHJ-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 77
Patents: 196.0558 Da
Monoisotopic Mass: 2.3
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]+	197.063076	140.7
[M+Na]+	219.045018	148.2
[M-H]-	195.048524	143.2
[M+NH4]+	214.089623	160.1
[M+K]+	235.018958	145.0
[M+H-H2O]+	179.053060	135.1
[M+HCOO]-	241.054001	157.7
[M+CH3COO]-	255.069651	180.6
[M+Na-2H]-	217.030466	142.8
[M]+	196.05525142	143.2
[M]-	196.05634858	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe