CID 13356429

3-(difluoromethyl)-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C4H4F2N2O
SMILES
C1C(=NNC1=O)C(F)F
InChI
InChI=1S/C4H4F2N2O/c5-4(6)2-1-3(9)8-7-2/h4H,1H2,(H,8,9)
InChIKey
BRTDWFLTRQNDBL-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

134.02917 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.036446 120.8
[M+Na]+ 157.018388 129.8
[M-H]- 133.021894 118.0
[M+NH4]+ 152.062993 141.0
[M+K]+ 172.992328 128.1
[M+H-H2O]+ 117.026430 112.9
[M+HCOO]- 179.027371 139.5
[M+CH3COO]- 193.043021 168.0
[M+Na-2H]- 155.003836 124.7
[M]+ 134.02862142 115.5
[M]- 134.02971858 115.5
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.