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]+ 244.95318 140.4
[M+Na]+ 266.93512 155.7
[M-H]- 242.93862 140.5
[M+NH4]+ 261.97972 160.8
[M+K]+ 282.90906 143.7
[M+H-H2O]+ 226.94316 138.6
[M+HCOO]- 288.94410 156.5
[M+CH3COO]- 302.95975 185.1
[M+Na-2H]- 264.92057 145.6
[M]+ 243.94535 155.1
[M]- 243.94645 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