CID 264661

4-bromophenyl benzoate

Structural Information

Molecular Formula
C13H9BrO2
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H9BrO2/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
InChIKey
OHWWOZGHMUITKG-UHFFFAOYSA-N
Compound name
(4-bromophenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

284
Patents

275.97858 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.985856 152.1
[M+Na]+ 298.967798 162.9
[M-H]- 274.971304 161.4
[M+NH4]+ 294.012403 171.6
[M+K]+ 314.941738 152.0
[M+H-H2O]+ 258.975840 151.5
[M+HCOO]- 320.976781 173.9
[M+CH3COO]- 334.992431 193.3
[M+Na-2H]- 296.953246 159.6
[M]+ 275.97803142 171.3
[M]- 275.97912858 171.3
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