CID 11821669

497833-15-5

Structural Information

Molecular Formula
C12H9F3N2O2
SMILES
CC1=NN(C(=C1C(=O)O)C(F)(F)F)C2=CC=CC=C2
InChI
InChI=1S/C12H9F3N2O2/c1-7-9(11(18)19)10(12(13,14)15)17(16-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,18,19)
InChIKey
DBQLHNNXEHSAKW-UHFFFAOYSA-N
Compound name
3-methyl-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

270.0616 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06888 154.7
[M+Na]+ 293.05082 164.9
[M-H]- 269.05432 154.7
[M+NH4]+ 288.09542 169.7
[M+K]+ 309.02476 160.7
[M+H-H2O]+ 253.05886 145.0
[M+HCOO]- 315.05980 171.2
[M+CH3COO]- 329.07545 194.1
[M+Na-2H]- 291.03627 156.7
[M]+ 270.06105 151.8
[M]- 270.06215 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