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

5
Patents

270.0616 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.068876 154.9
[M+Na]+ 293.050818 164.1
[M-H]- 269.054324 154.4
[M+NH4]+ 288.095423 169.6
[M+K]+ 309.024758 159.8
[M+H-H2O]+ 253.058860 144.8
[M+HCOO]- 315.059801 171.4
[M+CH3COO]- 329.075451 192.9
[M+Na-2H]- 291.036266 157.5
[M]+ 270.06105142 151.6
[M]- 270.06214858 151.6
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

patents stripe