CID 3075986

129602-93-3

Structural Information

Molecular Formula

C₁₂H₁₆O₂S

SMILES

CC(C)SC1=CC=C(C=C1)C(C)C(=O)O

InChI

InChI=1S/C12H16O2S/c1-8(2)15-11-6-4-10(5-7-11)9(3)12(13)14/h4-9H,1-3H3,(H,13,14)

InChIKey

ROMJDXPPIZDMLO-UHFFFAOYSA-N

Compound name

2-(4-propan-2-ylsulfanylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.0871 Da
Monoisotopic Mass: 3.3
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]+	225.09438	149.7
[M+Na]+	247.07632	155.7
[M-H]-	223.07982	151.9
[M+NH4]+	242.12092	167.7
[M+K]+	263.05026	153.0
[M+H-H2O]+	207.08436	143.9
[M+HCOO]-	269.08530	163.9
[M+CH3COO]-	283.10095	188.4
[M+Na-2H]-	245.06177	148.6
[M]+	224.08655	151.7
[M]-	224.08765	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe