CID 220305

4-(bromoacetyl)-phenyl benzoate

Structural Information

Molecular Formula
C15H11BrO3
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)CBr
InChI
InChI=1S/C15H11BrO3/c16-10-14(17)11-6-8-13(9-7-11)19-15(18)12-4-2-1-3-5-12/h1-9H,10H2
InChIKey
GKPQAXNEUSDRJJ-UHFFFAOYSA-N
Compound name
[4-(2-bromoacetyl)phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

317.98917 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.99645 163.1
[M+Na]+ 340.97839 172.7
[M-H]- 316.98189 172.0
[M+NH4]+ 336.02299 180.6
[M+K]+ 356.95233 161.9
[M+H-H2O]+ 300.98643 161.9
[M+HCOO]- 362.98737 183.5
[M+CH3COO]- 377.00302 200.8
[M+Na-2H]- 338.96384 168.3
[M]+ 317.98862 182.9
[M]- 317.98972 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

literature stripe

Patent stripe

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