CID 302341

Nsc186265

Structural Information

Molecular Formula
C12H5Cl2N3O8S
SMILES
C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C(=C2)[N+](=O)[O-])Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C12H5Cl2N3O8S/c13-8-2-1-6(3-9(8)15(18)19)26(24,25)7-4-10(16(20)21)12(14)11(5-7)17(22)23/h1-5H
InChIKey
ZIVZLVDTTQPAFL-UHFFFAOYSA-N
Compound name
2-chloro-5-(4-chloro-3-nitrophenyl)sulfonyl-1,3-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.91745 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.92473 192.5
[M+Na]+ 443.90667 195.3
[M-H]- 419.91017 197.4
[M+NH4]+ 438.95127 198.0
[M+K]+ 459.88061 179.9
[M+H-H2O]+ 403.91471 198.8
[M+HCOO]- 465.91565 212.8
[M+CH3COO]- 479.93130 202.1
[M+Na-2H]- 441.89212 199.8
[M]+ 420.91690 191.8
[M]- 420.91800 191.8
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

No patent data available for this compound.