CID 77652

4032-80-8

Structural Information

Molecular Formula

C₁₄H₁₄S₂

SMILES

CC1=CC=CC=C1SSC2=CC=CC=C2C

InChI

InChI=1S/C14H14S2/c1-11-7-3-5-9-13(11)15-16-14-10-6-4-8-12(14)2/h3-10H,1-2H3

InChIKey

ZSSCTTQONPHGRA-UHFFFAOYSA-N

Compound name

1-methyl-2-[(2-methylphenyl)disulfanyl]benzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 964
Patents: 246.0537 Da
Monoisotopic Mass: 4.8
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]+	247.06098	149.4
[M+Na]+	269.04292	158.6
[M-H]-	245.04642	156.3
[M+NH4]+	264.08752	168.0
[M+K]+	285.01686	152.4
[M+H-H2O]+	229.05096	142.9
[M+HCOO]-	291.05190	163.1
[M+CH3COO]-	305.06755	162.1
[M+Na-2H]-	267.02837	150.9
[M]+	246.05315	152.3
[M]-	246.05425	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe