CID 3810784

85654-11-1

Structural Information

Molecular Formula

C₁₀H₁₂O₂S

SMILES

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

InChI

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

InChIKey

UOPJPSLAIIGJOY-UHFFFAOYSA-N

Compound name

2-(3,4-dimethylphenyl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
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	139.8
[M+Na]+	219.04502	148.2
[M-H]-	195.04852	142.7
[M+NH4]+	214.08962	159.5
[M+K]+	235.01896	145.0
[M+H-H2O]+	179.05306	134.5
[M+HCOO]-	241.05400	156.8
[M+CH3COO]-	255.06965	181.8
[M+Na-2H]-	217.03047	141.3
[M]+	196.05525	142.7
[M]-	196.05635	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe