CID 230686

896-80-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

308.0103 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.01758 165.3
[M+Na]+ 330.99952 170.5
[M-H]- 307.00302 172.1
[M+NH4]+ 326.04412 177.3
[M+K]+ 346.97346 158.8
[M+H-H2O]+ 291.00756 166.1
[M+HCOO]- 353.00850 185.1
[M+CH3COO]- 367.02415 188.3
[M+Na-2H]- 328.98497 174.3
[M]+ 308.00975 163.1
[M]- 308.01085 163.1
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