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
2
Annotation Hits

1
References

923
Patents

246.0537 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.06098 150.0
[M+Na]+ 269.04292 165.4
[M+NH4]+ 264.08752 161.2
[M+K]+ 285.01686 152.5
[M-H]- 245.04642 156.6
[M+Na-2H]- 267.02837 159.6
[M]+ 246.05315 155.4
[M]- 246.05425 155.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe