CID 83398849

4-bromo-1-methyl-3-(trifluoromethyl)-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C5H4BrF3N2O
SMILES
CN1C(=O)C(C(=N1)C(F)(F)F)Br
InChI
InChI=1S/C5H4BrF3N2O/c1-11-4(12)2(6)3(10-11)5(7,8)9/h2H,1H3
InChIKey
SCJJHLMKNIKQGJ-UHFFFAOYSA-N
Compound name
4-bromo-2-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.9459 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.95318 157.8
[M+Na]+ 266.93512 157.6
[M+NH4]+ 261.97972 159.3
[M+K]+ 282.90906 159.8
[M-H]- 242.93862 152.0
[M+Na-2H]- 264.92057 156.2
[M]+ 243.94535 154.7
[M]- 243.94645 154.7
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.