CID 2807771

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

Structural Information

Molecular Formula
C6H5F3N2O2
SMILES
CN1C(=C(C=N1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O2/c1-11-4(6(7,8)9)3(2-10-11)5(12)13/h2H,1H3,(H,12,13)
InChIKey
VAKOSNKAXYJZRG-UHFFFAOYSA-N
Compound name
1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

181
Patents

194.03032 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03760 133.3
[M+Na]+ 217.01954 143.8
[M-H]- 193.02304 130.0
[M+NH4]+ 212.06414 151.5
[M+K]+ 232.99348 141.9
[M+H-H2O]+ 177.02758 125.1
[M+HCOO]- 239.02852 150.3
[M+CH3COO]- 253.04417 179.3
[M+Na-2H]- 215.00499 136.7
[M]+ 194.02977 130.1
[M]- 194.03087 130.1
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