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 141.4
[M+Na]+ 266.93512 156.2
[M-H]- 242.93862 142.4
[M+NH4]+ 261.97972 162.3
[M+K]+ 282.90906 145.3
[M+H-H2O]+ 226.94316 139.4
[M+HCOO]- 288.94410 157.5
[M+CH3COO]- 302.95975 187.8
[M+Na-2H]- 264.92057 146.1
[M]+ 243.94535 156.5
[M]- 243.94645 156.5
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.