CID 735580

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

Structural Information

Molecular Formula
C15H11N3O2
SMILES
C1=CC=C(C=C1)C2=NC(=NN2C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C15H11N3O2/c19-15(20)13-16-14(11-7-3-1-4-8-11)18(17-13)12-9-5-2-6-10-12/h1-10H,(H,19,20)
InChIKey
RBJKFWPNGGRTOV-UHFFFAOYSA-N
Compound name
1,5-diphenyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

32
Patents

265.0851 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09238 158.5
[M+Na]+ 288.07432 167.1
[M-H]- 264.07782 163.7
[M+NH4]+ 283.11892 171.4
[M+K]+ 304.04826 162.0
[M+H-H2O]+ 248.08236 148.6
[M+HCOO]- 310.08330 178.7
[M+CH3COO]- 324.09895 170.0
[M+Na-2H]- 286.05977 162.7
[M]+ 265.08455 158.0
[M]- 265.08565 158.0
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