CID 14614713

3-(difluoromethyl)-1-methyl-1h-pyrazol-5-ol

Structural Information

Molecular Formula
C5H6F2N2O
SMILES
CN1C(=O)C=C(N1)C(F)F
InChI
InChI=1S/C5H6F2N2O/c1-9-4(10)2-3(8-9)5(6)7/h2,5,8H,1H3
InChIKey
VEIPKLIIXBPVCG-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-2-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

148.04482 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.05210 123.3
[M+Na]+ 171.03404 133.8
[M-H]- 147.03754 121.1
[M+NH4]+ 166.07864 143.4
[M+K]+ 187.00798 131.6
[M+H-H2O]+ 131.04208 115.6
[M+HCOO]- 193.04302 143.1
[M+CH3COO]- 207.05867 171.9
[M+Na-2H]- 169.01949 126.9
[M]+ 148.04427 120.1
[M]- 148.04537 120.1
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

patents stripe