CID 12116

Dibenzyl sulfoxide

Structural Information

Molecular Formula

C₁₄H₁₄OS

SMILES

C1=CC=C(C=C1)CS(=O)CC2=CC=CC=C2

InChI

InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey

HTMQZWFSTJVJEQ-UHFFFAOYSA-N

Compound name

benzylsulfinylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 14
References: 1701
Patents: 230.07654 Da
Monoisotopic Mass: 2.0
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]+	231.083816	149.6
[M+Na]+	253.065758	156.6
[M-H]-	229.069264	156.2
[M+NH4]+	248.110363	167.7
[M+K]+	269.039698	152.2
[M+H-H2O]+	213.073800	142.5
[M+HCOO]-	275.074741	168.3
[M+CH3COO]-	289.090391	188.0
[M+Na-2H]-	251.051206	153.4
[M]+	230.07599142	151.0
[M]-	230.07708858	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe