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 134.1
[M+Na]+ 217.01954 144.2
[M-H]- 193.02304 129.4
[M+NH4]+ 212.06414 151.6
[M+K]+ 232.99348 141.3
[M+H-H2O]+ 177.02758 126.1
[M+HCOO]- 239.02852 149.6
[M+CH3COO]- 253.04417 176.8
[M+Na-2H]- 215.00499 137.0
[M]+ 194.02977 129.0
[M]- 194.03087 129.0
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