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]+ 135.03645 120.8
[M+Na]+ 157.01839 129.8
[M-H]- 133.02189 118.0
[M+NH4]+ 152.06299 141.0
[M+K]+ 172.99233 128.1
[M+H-H2O]+ 117.02643 112.9
[M+HCOO]- 179.02737 139.5
[M+CH3COO]- 193.04302 168.0
[M+Na-2H]- 155.00384 124.7
[M]+ 134.02862 115.5
[M]- 134.02972 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.