CID 84234

Methyl phenyl disulfide

Structural Information

Molecular Formula

C₇H₈S₂

SMILES

CSSC1=CC=CC=C1

InChI

InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

LMSQHVXHZCNJEP-UHFFFAOYSA-N

Compound name

(methyldisulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 408
Patents: 156.00674 Da
Monoisotopic Mass: 2.5
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]+	157.014016	125.7
[M+Na]+	178.995958	134.5
[M-H]-	154.999464	129.6
[M+NH4]+	174.040563	147.6
[M+K]+	194.969898	130.8
[M+H-H2O]+	139.004000	120.5
[M+HCOO]-	201.004941	139.9
[M+CH3COO]-	215.020591	174.5
[M+Na-2H]-	176.981406	129.0
[M]+	156.00619142	127.8
[M]-	156.00728858	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe