CID 165939340

3-(difluoromethoxy)-1-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C6H6F2N2O2
SMILES
CN1C=C(C(=N1)OC(F)F)C=O
InChI
InChI=1S/C6H6F2N2O2/c1-10-2-4(3-11)5(9-10)12-6(7)8/h2-3,6H,1H3
InChIKey
AHRJZXFBUCJPCL-UHFFFAOYSA-N
Compound name
3-(difluoromethoxy)-1-methylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.03973 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04701 129.5
[M+Na]+ 199.02895 140.0
[M-H]- 175.03245 128.6
[M+NH4]+ 194.07355 149.1
[M+K]+ 215.00289 138.9
[M+H-H2O]+ 159.03699 121.2
[M+HCOO]- 221.03793 150.7
[M+CH3COO]- 235.05358 179.5
[M+Na-2H]- 197.01440 133.2
[M]+ 176.03918 130.1
[M]- 176.04028 130.1
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

No patent data available for this compound.