CID 43381121

1-(3-nitrophenyl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H6N4O4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])N2C=C(N=N2)C(=O)O
InChI
InChI=1S/C9H6N4O4/c14-9(15)8-5-12(11-10-8)6-2-1-3-7(4-6)13(16)17/h1-5H,(H,14,15)
InChIKey
YHUTUVUHTBFLBF-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.03891 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.04619 144.9
[M+Na]+ 257.02813 152.8
[M-H]- 233.03163 147.5
[M+NH4]+ 252.07273 158.4
[M+K]+ 273.00207 146.3
[M+H-H2O]+ 217.03617 140.8
[M+HCOO]- 279.03711 166.9
[M+CH3COO]- 293.05276 180.1
[M+Na-2H]- 255.01358 152.3
[M]+ 234.03836 143.2
[M]- 234.03946 143.2
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.