CID 4529307

4,6-dinitropyrogallol

Structural Information

Molecular Formula
C6H4N2O7
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H4N2O7/c9-4-2(7(12)13)1-3(8(14)15)5(10)6(4)11/h1,9-11H
InChIKey
JJPIRJNQXIJGPL-UHFFFAOYSA-N
Compound name
4,6-dinitrobenzene-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

140
Patents

216.00185 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.00913 136.5
[M+Na]+ 238.99107 144.0
[M-H]- 214.99457 137.4
[M+NH4]+ 234.03567 151.1
[M+K]+ 254.96501 134.1
[M+H-H2O]+ 198.99911 140.2
[M+HCOO]- 261.00005 159.4
[M+CH3COO]- 275.01570 169.0
[M+Na-2H]- 236.97652 144.9
[M]+ 216.00130 132.8
[M]- 216.00240 132.8
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