CID 50896727

Ethyl 3-(difluoromethyl)-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula
C7H8F2N2O2
SMILES
CCOC(=O)C1=NNC(=C1)C(F)F
InChI
InChI=1S/C7H8F2N2O2/c1-2-13-7(12)5-3-4(6(8)9)10-11-5/h3,6H,2H2,1H3,(H,10,11)
InChIKey
SITMASZMBKIGMK-UHFFFAOYSA-N
Compound name
ethyl 5-(difluoromethyl)-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

190.05539 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.06267 135.9
[M+Na]+ 213.04461 144.4
[M-H]- 189.04811 133.2
[M+NH4]+ 208.08921 153.9
[M+K]+ 229.01855 142.7
[M+H-H2O]+ 173.05265 127.4
[M+HCOO]- 235.05359 154.3
[M+CH3COO]- 249.06924 178.9
[M+Na-2H]- 211.03006 138.0
[M]+ 190.05484 133.8
[M]- 190.05594 133.8
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