CID 165588375

2731011-22-4

Structural Information

Molecular Formula
C11H8F3N3O2
SMILES
C1=CC(=CC=C1CN2C=NC(=N2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H8F3N3O2/c12-11(13,14)10-15-6-17(16-10)5-7-1-3-8(4-2-7)9(18)19/h1-4,6H,5H2,(H,18,19)
InChIKey
SAUBLPDUJANYKZ-UHFFFAOYSA-N
Compound name
4-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.05685 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06413 159.1
[M+Na]+ 294.04607 167.6
[M+NH4]+ 289.09067 162.3
[M+K]+ 310.02001 165.7
[M-H]- 270.04957 154.6
[M+Na-2H]- 292.03152 162.8
[M]+ 271.05630 158.5
[M]- 271.05740 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.