CID 6959

2,4-dinitrobenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

64
References

3247
Patents

247.97392 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.98120 145.0
[M+Na]+ 270.96314 151.3
[M-H]- 246.96664 147.9
[M+NH4]+ 266.00774 159.2
[M+K]+ 286.93708 140.9
[M+H-H2O]+ 230.97118 147.8
[M+HCOO]- 292.97212 164.2
[M+CH3COO]- 306.98777 173.8
[M+Na-2H]- 268.94859 154.5
[M]+ 247.97337 142.8
[M]- 247.97447 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