CID 43652522

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

Structural Information

Molecular Formula
C12H11N3O2
SMILES
C1CC1C2=NC(=NN2C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C12H11N3O2/c16-12(17)10-13-11(8-6-7-8)15(14-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)
InChIKey
OKHTXDLPXCPMNK-UHFFFAOYSA-N
Compound name
5-cyclopropyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.08513 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.092406 155.0
[M+Na]+ 252.074348 165.6
[M-H]- 228.077854 160.6
[M+NH4]+ 247.118953 165.2
[M+K]+ 268.048288 160.2
[M+H-H2O]+ 212.082390 146.2
[M+HCOO]- 274.083331 175.6
[M+CH3COO]- 288.098981 166.6
[M+Na-2H]- 250.059796 158.2
[M]+ 229.08458142 157.0
[M]- 229.08567858 157.0
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.