CID 165727159

3-nitro-5-(1h-1,2,3-triazol-4-yl)benzoic acid

Structural Information

Molecular Formula
C9H6N4O4
SMILES
C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C2=NNN=C2
InChI
InChI=1S/C9H6N4O4/c14-9(15)6-1-5(8-4-10-12-11-8)2-7(3-6)13(16)17/h1-4H,(H,14,15)(H,10,11,12)
InChIKey
BZRNYRKTYOVXGA-UHFFFAOYSA-N
Compound name
3-nitro-5-(2H-triazol-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.03891 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.04619 144.8
[M+Na]+ 257.02813 152.3
[M-H]- 233.03163 146.1
[M+NH4]+ 252.07273 157.7
[M+K]+ 273.00207 144.9
[M+H-H2O]+ 217.03617 141.0
[M+HCOO]- 279.03711 165.4
[M+CH3COO]- 293.05276 177.5
[M+Na-2H]- 255.01358 151.8
[M]+ 234.03836 141.3
[M]- 234.03946 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.