CID 71050

1228-53-1

Structural Information

Molecular Formula
C12H8N2O6S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O6S/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKey
AKAXCFAQCKRJOT-UHFFFAOYSA-N
Compound name
1-nitro-3-(3-nitrophenyl)sulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

66
Patents

308.0103 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.01758 161.5
[M+Na]+ 330.99952 175.0
[M+NH4]+ 326.04412 168.0
[M+K]+ 346.97346 185.0
[M-H]- 307.00302 166.3
[M+Na-2H]- 328.98497 168.9
[M]+ 308.00975 165.0
[M]- 308.01085 165.0
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