CID 86728062

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

Structural Information

Molecular Formula
C6H5F3N2O2
SMILES
CC1=C(C(=NN1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O2/c1-2-3(6(7,8)9)4(5(12)13)11-10-2/h1H3,(H,10,11)(H,12,13)
InChIKey
DDPQGRKTFLNDLU-UHFFFAOYSA-N
Compound name
5-methyl-4-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

194.03032 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.037596 134.1
[M+Na]+ 217.019538 144.2
[M-H]- 193.023044 129.4
[M+NH4]+ 212.064143 151.6
[M+K]+ 232.993478 141.3
[M+H-H2O]+ 177.027580 126.1
[M+HCOO]- 239.028521 149.6
[M+CH3COO]- 253.044171 176.8
[M+Na-2H]- 215.004986 137.0
[M]+ 194.02977142 129.0
[M]- 194.03086858 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