CID 4402171

Nitranilic acid

Structural Information

Molecular Formula
C6H2N2O8
SMILES
C1(=C(C(=O)C(=C(C1=O)O)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C6H2N2O8/c9-3-1(7(13)14)4(10)6(12)2(5(3)11)8(15)16/h9,12H
InChIKey
FDOKWKTVAJNFLT-UHFFFAOYSA-N
Compound name
2,5-dihydroxy-3,6-dinitrocyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

87
Patents

229.98111 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98839 138.3
[M+Na]+ 252.97033 146.3
[M-H]- 228.97383 140.5
[M+NH4]+ 248.01493 152.9
[M+K]+ 268.94427 136.9
[M+H-H2O]+ 212.97837 141.9
[M+HCOO]- 274.97931 161.6
[M+CH3COO]- 288.99496 173.3
[M+Na-2H]- 250.95578 146.0
[M]+ 229.98056 135.2
[M]- 229.98166 135.2
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