CID 28557165

1-benzyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H9F3N2O2
SMILES
C1=CC=C(C=C1)CN2C(=C(C=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H9F3N2O2/c13-12(14,15)10-9(11(18)19)6-16-17(10)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,18,19)
InChIKey
FKLQICCMYXQQPQ-UHFFFAOYSA-N
Compound name
1-benzyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.0616 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06888 160.7
[M+Na]+ 293.05082 169.3
[M+NH4]+ 288.09542 164.6
[M+K]+ 309.02476 166.8
[M-H]- 269.05432 156.9
[M+Na-2H]- 291.03627 164.6
[M]+ 270.06105 160.4
[M]- 270.06215 160.4
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.