CID 97057540

1431727-76-2

Structural Information

Molecular Formula
C11H8F3N3O2
SMILES
CC1=NN(N=C1C(=O)O)C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C11H8F3N3O2/c1-6-9(10(18)19)16-17(15-6)8-5-3-2-4-7(8)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKey
LQEQCZISAHVAMZ-UHFFFAOYSA-N
Compound name
5-methyl-2-[2-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.05685 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06413 154.9
[M+Na]+ 294.04607 165.5
[M-H]- 270.04957 153.7
[M+NH4]+ 289.09067 168.5
[M+K]+ 310.02001 161.2
[M+H-H2O]+ 254.05411 144.5
[M+HCOO]- 316.05505 170.3
[M+CH3COO]- 330.07070 194.0
[M+Na-2H]- 292.03152 157.3
[M]+ 271.05630 152.2
[M]- 271.05740 152.2
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.