CID 13016

Benzyl methyl sulfide

Structural Information

Molecular Formula

C₈H₁₀S

SMILES

CSCC1=CC=CC=C1

InChI

InChI=1S/C8H10S/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

InChIKey

OFQPKKGMNWASPN-UHFFFAOYSA-N

Compound name

methylsulfanylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 7
References: 3548
Patents: 138.05032 Da
Monoisotopic Mass: 1.9
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]+	139.057596	124.9
[M+Na]+	161.039538	133.2
[M-H]-	137.043044	129.0
[M+NH4]+	156.084143	147.5
[M+K]+	177.013478	130.7
[M+H-H2O]+	121.047580	119.7
[M+HCOO]-	183.048521	144.6
[M+CH3COO]-	197.064171	172.4
[M+Na-2H]-	159.024986	130.3
[M]+	138.04977142	126.7
[M]-	138.05086858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe