CID 2393120

5-phenyl-1-[3-(trifluoromethyl)phenyl]-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C16H10F3N3O2
SMILES
C1=CC=C(C=C1)C2=NC(=NN2C3=CC=CC(=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C16H10F3N3O2/c17-16(18,19)11-7-4-8-12(9-11)22-14(10-5-2-1-3-6-10)20-13(21-22)15(23)24/h1-9H,(H,23,24)
InChIKey
CDDQIXKYTYICSM-UHFFFAOYSA-N
Compound name
5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

333.0725 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.07978 172.2
[M+Na]+ 356.06172 181.8
[M-H]- 332.06522 173.9
[M+NH4]+ 351.10632 182.5
[M+K]+ 372.03566 175.6
[M+H-H2O]+ 316.06976 160.0
[M+HCOO]- 378.07070 187.1
[M+CH3COO]- 392.08635 204.8
[M+Na-2H]- 354.04717 174.2
[M]+ 333.07195 168.7
[M]- 333.07305 168.7
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

No patent data available for this compound.