CID 12727614

4-(benzenesulfinyl)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

C1=CC=C(C=C1)S(=O)CCCC(=O)O

InChI

InChI=1S/C10H12O3S/c11-10(12)7-4-8-14(13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

InChIKey

ANVBRYJWSURKRJ-UHFFFAOYSA-N

Compound name

4-(benzenesulfinyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.05072 Da
Monoisotopic Mass: 0.8
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]+	213.05800	144.8
[M+Na]+	235.03994	155.3
[M+NH4]+	230.08454	152.2
[M+K]+	251.01388	148.3
[M-H]-	211.04344	145.3
[M+Na-2H]-	233.02539	149.5
[M]+	212.05017	146.7
[M]-	212.05127	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe