CID 385956

4-nitrophenyl p-tolyl disulfide

Structural Information

Molecular Formula
C13H11NO2S2
SMILES
CC1=CC=C(C=C1)SSC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO2S2/c1-10-2-6-12(7-3-10)17-18-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3
InChIKey
AVZZJPNRUVUVEE-UHFFFAOYSA-N
Compound name
1-methyl-4-[(4-nitrophenyl)disulfanyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

277.02313 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.03041 156.3
[M+Na]+ 300.01235 163.3
[M-H]- 276.01585 162.8
[M+NH4]+ 295.05695 171.9
[M+K]+ 315.98629 153.3
[M+H-H2O]+ 260.02039 153.3
[M+HCOO]- 322.02133 170.9
[M+CH3COO]- 336.03698 191.3
[M+Na-2H]- 297.99780 159.6
[M]+ 277.02258 156.5
[M]- 277.02368 156.5
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