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

10
Patents

176.03973 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.047006 131.2
[M+Na]+ 199.028948 140.1
[M-H]- 175.032454 128.7
[M+NH4]+ 194.073553 149.8
[M+K]+ 215.002888 138.7
[M+H-H2O]+ 159.036990 123.0
[M+HCOO]- 221.037931 150.0
[M+CH3COO]- 235.053581 175.9
[M+Na-2H]- 197.014396 133.9
[M]+ 176.03918142 128.8
[M]- 176.04027858 128.8
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