CID 165665346

En300-1896190

Structural Information

Molecular Formula
C10H8BrFO3
SMILES
COC(=O)CC(=O)C1=CC(=C(C=C1)Br)F
InChI
InChI=1S/C10H8BrFO3/c1-15-10(14)5-9(13)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3
InChIKey
HROIYAHEZBWNDD-UHFFFAOYSA-N
Compound name
methyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.96408 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.97136 148.5
[M+Na]+ 296.95330 160.3
[M-H]- 272.95680 153.8
[M+NH4]+ 291.99790 168.5
[M+K]+ 312.92724 149.9
[M+H-H2O]+ 256.96134 147.6
[M+HCOO]- 318.96228 168.2
[M+CH3COO]- 332.97793 194.4
[M+Na-2H]- 294.93875 152.8
[M]+ 273.96353 168.3
[M]- 273.96463 168.3
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.