CID 19065601

12379-41-8

Structural Information

Molecular Formula
C6H4N2O7S
SMILES
C1=CC(=C(C(=C1)S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H4N2O7S/c9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12/h1-3H,(H,13,14,15)
InChIKey
IORISFYTXJVNFE-UHFFFAOYSA-N
Compound name
2,3-dinitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

143
References

988
Patents

247.97392 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.981196 145.0
[M+Na]+ 270.963138 151.3
[M-H]- 246.966644 147.9
[M+NH4]+ 266.007743 159.2
[M+K]+ 286.937078 140.9
[M+H-H2O]+ 230.971180 147.8
[M+HCOO]- 292.972121 164.2
[M+CH3COO]- 306.987771 173.8
[M+Na-2H]- 268.948586 154.5
[M]+ 247.97337142 142.8
[M]- 247.97446858 142.8
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

patents stripe