CID 3692560

2-(benzylsulfinyl)benzoic acid

Structural Information

Molecular Formula

C₁₄H₁₂O₃S

SMILES

C1=CC=C(C=C1)CS(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H12O3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

InChIKey

IHSDWNKZUMUWEX-UHFFFAOYSA-N

Compound name

2-benzylsulfinylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 260.05072 Da
Monoisotopic Mass: 2.2
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]+	261.05800	155.3
[M+Na]+	283.03994	168.4
[M+NH4]+	278.08454	163.4
[M+K]+	299.01388	160.2
[M-H]-	259.04344	158.7
[M+Na-2H]-	281.02539	163.3
[M]+	260.05017	158.6
[M]-	260.05127	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe