CID 2393120

554436-93-0

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 175.0
[M+Na]+ 356.06172 185.4
[M+NH4]+ 351.10632 178.5
[M+K]+ 372.03566 182.3
[M-H]- 332.06522 173.0
[M+Na-2H]- 354.04717 181.0
[M]+ 333.07195 175.5
[M]- 333.07305 175.5
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.