CID 11322531

Ethyl 4-bromo-4,4-difluoro-3-oxobutanoate

Structural Information

Molecular Formula
C6H7BrF2O3
SMILES
CCOC(=O)CC(=O)C(F)(F)Br
InChI
InChI=1S/C6H7BrF2O3/c1-2-12-5(11)3-4(10)6(7,8)9/h2-3H2,1H3
InChIKey
DCOGKVHCIAKKQH-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-4,4-difluoro-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

243.95467 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.96195 142.9
[M+Na]+ 266.94389 154.1
[M-H]- 242.94739 143.6
[M+NH4]+ 261.98849 163.7
[M+K]+ 282.91783 144.4
[M+H-H2O]+ 226.95193 142.1
[M+HCOO]- 288.95287 159.8
[M+CH3COO]- 302.96852 188.2
[M+Na-2H]- 264.92934 147.9
[M]+ 243.95412 161.0
[M]- 243.95522 161.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe