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

153
Patents

375.9146 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.921876 176.7
[M+Na]+ 398.903818 181.5
[M-H]- 374.907324 181.7
[M+NH4]+ 393.948423 187.6
[M+K]+ 414.877758 167.1
[M+H-H2O]+ 358.911860 179.7
[M+HCOO]- 420.912801 182.1
[M+CH3COO]- 434.928451 200.8
[M+Na-2H]- 396.889266 179.4
[M]+ 375.91405142 177.4
[M]- 375.91514858 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