CID 74907

2050-66-0

Structural Information

Molecular Formula
C12H6Cl2N2O4S2
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])SSC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C12H6Cl2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/h1-6H
InChIKey
DESADCWXGJLRSR-UHFFFAOYSA-N
Compound name
4-chloro-1-[(4-chloro-2-nitrophenyl)disulfanyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

187
Patents

375.9146 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.92188 176.7
[M+Na]+ 398.90382 181.5
[M-H]- 374.90732 181.7
[M+NH4]+ 393.94842 187.6
[M+K]+ 414.87776 167.1
[M+H-H2O]+ 358.91186 179.7
[M+HCOO]- 420.91280 182.1
[M+CH3COO]- 434.92845 200.8
[M+Na-2H]- 396.88927 179.4
[M]+ 375.91405 177.4
[M]- 375.91515 177.4
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