CID 385959

4-methylsulfonyl-2-nitrophenyl disulfide

Structural Information

Molecular Formula
C14H12N2O8S4
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)SSC2=C(C=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O8S4/c1-27(21,22)9-3-5-13(11(7-9)15(17)18)25-26-14-6-4-10(28(2,23)24)8-12(14)16(19)20/h3-8H,1-2H3
InChIKey
POSDVNCXZKFYDW-UHFFFAOYSA-N
Compound name
4-methylsulfonyl-1-[(4-methylsulfonyl-2-nitrophenyl)disulfanyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

463.94766 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.95494 205.1
[M+Na]+ 486.93688 206.0
[M-H]- 462.94038 207.2
[M+NH4]+ 481.98148 208.9
[M+K]+ 502.91082 188.2
[M+H-H2O]+ 446.94492 203.0
[M+HCOO]- 508.94586 205.2
[M+CH3COO]- 522.96151 213.1
[M+Na-2H]- 484.92233 214.4
[M]+ 463.94711 198.5
[M]- 463.94821 198.5
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