CID 45790369

1020058-49-4

Structural Information

Molecular Formula
C11H10BrFO3
SMILES
CCOC(=O)CC(=O)C1=C(C=CC(=C1)F)Br
InChI
InChI=1S/C11H10BrFO3/c1-2-16-11(15)6-10(14)8-5-7(13)3-4-9(8)12/h3-5H,2,6H2,1H3
InChIKey
CLHWFHWYVGINKD-UHFFFAOYSA-N
Compound name
ethyl 3-(2-bromo-5-fluorophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.97974 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.98702 153.3
[M+Na]+ 310.96896 164.6
[M-H]- 286.97246 158.4
[M+NH4]+ 306.01356 172.7
[M+K]+ 326.94290 154.0
[M+H-H2O]+ 270.97700 152.1
[M+HCOO]- 332.97794 172.6
[M+CH3COO]- 346.99359 197.2
[M+Na-2H]- 308.95441 157.0
[M]+ 287.97919 173.4
[M]- 287.98029 173.4
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.