CID 12779

Benzyl methyl disulfide

Structural Information

Molecular Formula

C₈H₁₀S₂

SMILES

CSSCC1=CC=CC=C1

InChI

InChI=1S/C8H10S2/c1-9-10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey

NWYGPVZOBBHKLI-UHFFFAOYSA-N

Compound name

(methyldisulfanyl)methylbenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 660
Patents: 170.0224 Da
Monoisotopic Mass: 2.4
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]+	171.02968	130.0
[M+Na]+	193.01162	138.4
[M-H]-	169.01512	133.7
[M+NH4]+	188.05622	151.3
[M+K]+	208.98556	134.4
[M+H-H2O]+	153.01966	124.6
[M+HCOO]-	215.02060	143.9
[M+CH3COO]-	229.03625	177.5
[M+Na-2H]-	190.99707	132.8
[M]+	170.02185	132.5
[M]-	170.02295	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe