CID 609219

5-amino-2-phenyl-2h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CC=C(C=C1)N2N=C(C(=N2)N)C(=O)O
InChI
InChI=1S/C9H8N4O2/c10-8-7(9(14)15)11-13(12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12)(H,14,15)
InChIKey
JBZRUGXIAJOSDU-UHFFFAOYSA-N
Compound name
5-amino-2-phenyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

32
Patents

204.06473 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 141.7
[M+Na]+ 227.053948 150.8
[M-H]- 203.057454 143.7
[M+NH4]+ 222.098553 157.1
[M+K]+ 243.027888 147.5
[M+H-H2O]+ 187.061990 133.2
[M+HCOO]- 249.062931 163.2
[M+CH3COO]- 263.078581 183.4
[M+Na-2H]- 225.039396 146.3
[M]+ 204.06418142 140.1
[M]- 204.06527858 140.1
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