CID 239581

Benzyl phenyl sulfoxide

Structural Information

Molecular Formula

C₁₃H₁₂OS

SMILES

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

InChI

InChI=1S/C13H12OS/c14-15(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

InChIKey

FBPGAWABXWMRAR-UHFFFAOYSA-N

Compound name

benzenesulfinylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 269
Patents: 216.06088 Da
Monoisotopic Mass: 2.6
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]+	217.06816	145.0
[M+Na]+	239.05010	152.6
[M-H]-	215.05360	151.9
[M+NH4]+	234.09470	163.8
[M+K]+	255.02404	148.4
[M+H-H2O]+	199.05814	138.2
[M+HCOO]-	261.05908	164.1
[M+CH3COO]-	275.07473	185.0
[M+Na-2H]-	237.03555	149.4
[M]+	216.06033	146.1
[M]-	216.06143	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe