CID 66728009

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

Structural Information

Molecular Formula
C6H5F3N2O2
SMILES
CC1=C(NN=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O2/c1-2-3(5(12)13)10-11-4(2)6(7,8)9/h1H3,(H,10,11)(H,12,13)
InChIKey
WCXHNTHRQUBIRN-UHFFFAOYSA-N
Compound name
4-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

194.03032 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03760 142.1
[M+Na]+ 217.01954 148.7
[M+NH4]+ 212.06414 145.4
[M+K]+ 232.99348 148.0
[M-H]- 193.02304 135.3
[M+Na-2H]- 215.00499 142.9
[M]+ 194.02977 140.5
[M]- 194.03087 140.5
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