CID 14516421

126067-60-5

Structural Information

Molecular Formula
C12H9F3N2O2
SMILES
CC1=CC(=NN1C2=CC=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H9F3N2O2/c1-7-5-10(11(18)19)16-17(7)9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKey
QMDOPJDETJJZEG-UHFFFAOYSA-N
Compound name
5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

270.0616 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.068876 154.7
[M+Na]+ 293.050818 164.9
[M-H]- 269.054324 154.7
[M+NH4]+ 288.095423 169.7
[M+K]+ 309.024758 160.7
[M+H-H2O]+ 253.058860 145.0
[M+HCOO]- 315.059801 171.2
[M+CH3COO]- 329.075451 194.1
[M+Na-2H]- 291.036266 156.7
[M]+ 270.06105142 151.8
[M]- 270.06214858 151.8
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

patents stripe