CID 762277

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

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC=C(C=C1)N2N=CC(=N2)C(=O)O
InChI
InChI=1S/C9H7N3O2/c13-9(14)8-6-10-12(11-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
InChIKey
MXZFAZWAEXCZTR-UHFFFAOYSA-N
Compound name
2-phenyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

60
Patents

189.05383 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.06111 137.5
[M+Na]+ 212.04305 146.6
[M-H]- 188.04655 139.5
[M+NH4]+ 207.08765 153.8
[M+K]+ 228.01699 143.7
[M+H-H2O]+ 172.05109 129.0
[M+HCOO]- 234.05203 158.5
[M+CH3COO]- 248.06768 177.8
[M+Na-2H]- 210.02850 143.3
[M]+ 189.05328 137.2
[M]- 189.05438 137.2
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