CID 569774

4-bromobenzoic acid phenacyl ester

Structural Information

Molecular Formula
C15H11BrO3
SMILES
C1=CC=C(C=C1)C(=O)COC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H11BrO3/c16-13-8-6-12(7-9-13)15(18)19-10-14(17)11-4-2-1-3-5-11/h1-9H,10H2
InChIKey
QNLZQYLZCOCBLV-UHFFFAOYSA-N
Compound name
phenacyl 4-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

317.98917 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.996446 163.1
[M+Na]+ 340.978388 172.7
[M-H]- 316.981894 172.0
[M+NH4]+ 336.022993 180.6
[M+K]+ 356.952328 161.9
[M+H-H2O]+ 300.986430 161.9
[M+HCOO]- 362.987371 183.5
[M+CH3COO]- 377.003021 200.8
[M+Na-2H]- 338.963836 168.3
[M]+ 317.98862142 182.9
[M]- 317.98971858 182.9
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