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]+ 235.046186 144.9
[M+Na]+ 257.028128 152.8
[M-H]- 233.031634 147.5
[M+NH4]+ 252.072733 158.4
[M+K]+ 273.002068 146.3
[M+H-H2O]+ 217.036170 140.8
[M+HCOO]- 279.037111 166.9
[M+CH3COO]- 293.052761 180.1
[M+Na-2H]- 255.013576 152.3
[M]+ 234.03836142 143.2
[M]- 234.03945858 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.