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]+ 230.09241 154.9
[M+Na]+ 252.07435 169.1
[M+NH4]+ 247.11895 162.2
[M+K]+ 268.04829 166.5
[M-H]- 228.07785 164.0
[M+Na-2H]- 250.05980 164.6
[M]+ 229.08458 160.4
[M]- 229.08568 160.4
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.