CID 66027

P-tolyl disulfide

Structural Information

Molecular Formula
C14H14S2
SMILES
CC1=CC=C(C=C1)SSC2=CC=C(C=C2)C
InChI
InChI=1S/C14H14S2/c1-11-3-7-13(8-4-11)15-16-14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKey
TZOVOULUMXXLOJ-UHFFFAOYSA-N
Compound name
1-methyl-4-[(4-methylphenyl)disulfanyl]benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

2161
Patents

246.0537 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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