CID 4197235

4-benzoylbenzeneboronic acid

Structural Information

Molecular Formula
C13H11BO3
SMILES
B(C1=CC=C(C=C1)C(=O)C2=CC=CC=C2)(O)O
InChI
InChI=1S/C13H11BO3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9,16-17H
InChIKey
CWMIVCCXDVRXST-UHFFFAOYSA-N
Compound name
(4-benzoylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

247
Patents

226.08012 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08740 147.5
[M+Na]+ 249.06934 153.8
[M-H]- 225.07284 151.7
[M+NH4]+ 244.11394 163.7
[M+K]+ 265.04328 150.4
[M+H-H2O]+ 209.07738 140.8
[M+HCOO]- 271.07832 167.8
[M+CH3COO]- 285.09397 184.6
[M+Na-2H]- 247.05479 151.7
[M]+ 226.07957 145.6
[M]- 226.08067 145.6
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