CID 84869

2-[(2,5-dimethylphenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

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

InChI

InChI=1S/C10H12O2S/c1-7-3-4-8(2)9(5-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

InChIKey

PTOYIPIESDHKSH-UHFFFAOYSA-N

Compound name

2-(2,5-dimethylphenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 9
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]+	197.063076	139.8
[M+Na]+	219.045018	148.2
[M-H]-	195.048524	142.7
[M+NH4]+	214.089623	159.5
[M+K]+	235.018958	145.0
[M+H-H2O]+	179.053060	134.5
[M+HCOO]-	241.054001	156.8
[M+CH3COO]-	255.069651	181.8
[M+Na-2H]-	217.030466	141.3
[M]+	196.05525142	142.7
[M]-	196.05634858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe