CID 64450735

1-(2,2-difluoroethyl)-5-methyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H8F2N2O2
SMILES
CC1=C(C=NN1CC(F)F)C(=O)O
InChI
InChI=1S/C7H8F2N2O2/c1-4-5(7(12)13)2-10-11(4)3-6(8)9/h2,6H,3H2,1H3,(H,12,13)
InChIKey
QENNAXJPNFPOFT-UHFFFAOYSA-N
Compound name
1-(2,2-difluoroethyl)-5-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

190.05539 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.06267 135.2
[M+Na]+ 213.04461 144.5
[M-H]- 189.04811 132.8
[M+NH4]+ 208.08921 153.4
[M+K]+ 229.01855 142.8
[M+H-H2O]+ 173.05265 127.1
[M+HCOO]- 235.05359 153.6
[M+CH3COO]- 249.06924 180.7
[M+Na-2H]- 211.03006 136.6
[M]+ 190.05484 133.6
[M]- 190.05594 133.6
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

patents stripe