CID 96410036

4-cyclopropyl-3-(trifluoromethyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H7F3N2O2
SMILES
C1CC1C2=C(NN=C2C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H7F3N2O2/c9-8(10,11)6-4(3-1-2-3)5(7(14)15)12-13-6/h3H,1-2H2,(H,12,13)(H,14,15)
InChIKey
BOFFHNMQSALZLH-UHFFFAOYSA-N
Compound name
4-cyclopropyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.04596 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05324 139.5
[M+Na]+ 243.03518 150.3
[M-H]- 219.03868 138.6
[M+NH4]+ 238.07978 151.0
[M+K]+ 259.00912 144.8
[M+H-H2O]+ 203.04322 130.7
[M+HCOO]- 265.04416 154.9
[M+CH3COO]- 279.05981 184.6
[M+Na-2H]- 241.02063 142.0
[M]+ 220.04541 136.6
[M]- 220.04651 136.6
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.