CID 3159718

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

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC=C(C=C1)C2=NNN=C2C(=O)O
InChI
InChI=1S/C9H7N3O2/c13-9(14)8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12)
InChIKey
KZVFXYXQNAYXFT-UHFFFAOYSA-N
Compound name
5-phenyl-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

40
Patents

189.05383 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.061106 138.2
[M+Na]+ 212.043048 146.8
[M-H]- 188.046554 138.8
[M+NH4]+ 207.087653 153.8
[M+K]+ 228.016988 143.1
[M+H-H2O]+ 172.051090 130.0
[M+HCOO]- 234.052031 157.7
[M+CH3COO]- 248.067681 175.3
[M+Na-2H]- 210.028496 143.4
[M]+ 189.05328142 136.0
[M]- 189.05437858 136.0
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