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]+ 298.079776 163.1
[M+Na]+ 320.061718 174.3
[M-H]- 296.065224 165.2
[M+NH4]+ 315.106323 170.7
[M+K]+ 336.035658 167.6
[M+H-H2O]+ 280.069760 152.2
[M+HCOO]- 342.070701 178.6
[M+CH3COO]- 356.086351 201.0
[M+Na-2H]- 318.047166 164.5
[M]+ 297.07195142 162.1
[M]- 297.07304858 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.