CID 99989930

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

Structural Information

Molecular Formula
C6H6F2N2O2
SMILES
COC(=O)C1=NNC(=C1)C(F)F
InChI
InChI=1S/C6H6F2N2O2/c1-12-6(11)4-2-3(5(7)8)9-10-4/h2,5H,1H3,(H,9,10)
InChIKey
OZFNHCBNPWBUOT-UHFFFAOYSA-N
Compound name
methyl 5-(difluoromethyl)-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

176.03973 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04701 136.1
[M+Na]+ 199.02895 144.1
[M+NH4]+ 194.07355 140.9
[M+K]+ 215.00289 142.6
[M-H]- 175.03245 131.5
[M+Na-2H]- 197.01440 138.3
[M]+ 176.03918 135.3
[M]- 176.04028 135.3
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