CID 780814

10154-76-4

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)O

InChI

InChI=1S/C10H12O4S/c1-8-2-4-9(5-3-8)15(13,14)7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

InChIKey

HXZLEMZJRUFEKH-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)sulfonylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 56
Patents: 228.04562 Da
Monoisotopic Mass: 1.0
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]+	229.05290	148.7
[M+Na]+	251.03484	159.1
[M+NH4]+	246.07944	155.2
[M+K]+	267.00878	153.1
[M-H]-	227.03834	148.1
[M+Na-2H]-	249.02029	152.9
[M]+	228.04507	150.3
[M]-	228.04617	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe