CID 2757149

Ethyl 3-(4-bromophenyl)-3-oxopropanoate

Structural Information

Molecular Formula
C11H11BrO3
SMILES
CCOC(=O)CC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey
PBDYXCKRDRCJDC-UHFFFAOYSA-N
Compound name
ethyl 3-(4-bromophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

405
Patents

269.98917 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.99645 150.3
[M+Na]+ 292.97839 160.8
[M-H]- 268.98189 156.4
[M+NH4]+ 288.02299 170.2
[M+K]+ 308.95233 150.6
[M+H-H2O]+ 252.98643 150.0
[M+HCOO]- 314.98737 170.7
[M+CH3COO]- 329.00302 193.6
[M+Na-2H]- 290.96384 155.3
[M]+ 269.98862 171.2
[M]- 269.98972 171.2
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