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]+ 244.953176 141.4
[M+Na]+ 266.935118 156.2
[M-H]- 242.938624 142.4
[M+NH4]+ 261.979723 162.3
[M+K]+ 282.909058 145.3
[M+H-H2O]+ 226.943160 139.4
[M+HCOO]- 288.944101 157.5
[M+CH3COO]- 302.959751 187.8
[M+Na-2H]- 264.920566 146.1
[M]+ 243.94535142 156.5
[M]- 243.94644858 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.