CID 5121953

5-azido-2-nitrobenzoic acid

Structural Information

Molecular Formula
C7H4N4O4
SMILES
C1=CC(=C(C=C1N=[N+]=[N-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C7H4N4O4/c8-10-9-4-1-2-6(11(14)15)5(3-4)7(12)13/h1-3H,(H,12,13)
InChIKey
XVNIQNMKRQNEKR-UHFFFAOYSA-N
Compound name
5-azido-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

119
Patents

208.02325 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03053 138.6
[M+Na]+ 231.01247 144.9
[M-H]- 207.01597 143.8
[M+NH4]+ 226.05707 155.1
[M+K]+ 246.98641 135.3
[M+H-H2O]+ 191.02051 140.7
[M+HCOO]- 253.02145 168.5
[M+CH3COO]- 267.03710 180.7
[M+Na-2H]- 228.99792 149.1
[M]+ 208.02270 134.5
[M]- 208.02380 134.5
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