CID 14693191

4-bromo-1-methyl-5-(trifluoromethyl)-2,3-dihydro-1h-pyrazol-3-one

Structural Information

Molecular Formula
C5H4BrF3N2O
SMILES
CN1C(=C(C(=O)N1)Br)C(F)(F)F
InChI
InChI=1S/C5H4BrF3N2O/c1-11-3(5(7,8)9)2(6)4(12)10-11/h1H3,(H,10,12)
InChIKey
MCXHTQRGENYEQE-UHFFFAOYSA-N
Compound name
4-bromo-2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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 140.4
[M+Na]+ 266.935118 155.7
[M-H]- 242.938624 140.5
[M+NH4]+ 261.979723 160.8
[M+K]+ 282.909058 143.7
[M+H-H2O]+ 226.943160 138.6
[M+HCOO]- 288.944101 156.5
[M+CH3COO]- 302.959751 185.1
[M+Na-2H]- 264.920566 145.6
[M]+ 243.94535142 155.1
[M]- 243.94644858 155.1
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

patents stripe