CID 112284

Bis(4-(methylthio)-2-nitrophenyl) disulfide

Structural Information

Molecular Formula
C14H12N2O4S4
SMILES
CSC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)SC)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4S4/c1-21-9-3-5-13(11(7-9)15(17)18)23-24-14-6-4-10(22-2)8-12(14)16(19)20/h3-8H,1-2H3
InChIKey
DWMWOPWJCOBNBE-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-1-[(4-methylsulfanyl-2-nitrophenyl)disulfanyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.968 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.97528 183.7
[M+Na]+ 422.95722 186.3
[M-H]- 398.96072 186.2
[M+NH4]+ 418.00182 191.1
[M+K]+ 438.93116 167.7
[M+H-H2O]+ 382.96526 182.2
[M+HCOO]- 444.96620 185.1
[M+CH3COO]- 458.98185 209.2
[M+Na-2H]- 420.94267 187.2
[M]+ 399.96745 176.8
[M]- 399.96855 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.