CID 24278259

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

Structural Information

Molecular Formula
C13H10F3N3O2
SMILES
C1CC1C2=C(N=NN2C3=CC=CC(=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H10F3N3O2/c14-13(15,16)8-2-1-3-9(6-8)19-11(7-4-5-7)10(12(20)21)17-18-19/h1-3,6-7H,4-5H2,(H,20,21)
InChIKey
CMHWCWFZBTYURY-UHFFFAOYSA-N
Compound name
5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.0725 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07978 163.1
[M+Na]+ 320.06172 174.3
[M-H]- 296.06522 165.2
[M+NH4]+ 315.10632 170.7
[M+K]+ 336.03566 167.6
[M+H-H2O]+ 280.06976 152.2
[M+HCOO]- 342.07070 178.6
[M+CH3COO]- 356.08635 201.0
[M+Na-2H]- 318.04717 164.5
[M]+ 297.07195 162.1
[M]- 297.07305 162.1
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.