CID 385951

35964-48-8

Structural Information

Molecular Formula
C12H6Cl2N2O4S2
SMILES
C1=CC(=C(C=C1SSC2=CC(=C(C=C2)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C12H6Cl2N2O4S2/c13-9-3-1-7(5-11(9)15(17)18)21-22-8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKey
ULMDSBDEJOBOLB-UHFFFAOYSA-N
Compound name
1-chloro-4-[(4-chloro-3-nitrophenyl)disulfanyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

375.9146 Da
Monoisotopic Mass

4.9
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