CID 10890044

3-(phenylcarbamoyl)benzeneboronic acid

Structural Information

Molecular Formula
C13H12BNO3
SMILES
B(C1=CC(=CC=C1)C(=O)NC2=CC=CC=C2)(O)O
InChI
InChI=1S/C13H12BNO3/c16-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(17)18/h1-9,17-18H,(H,15,16)
InChIKey
ZFEJFNWZHUMGRH-UHFFFAOYSA-N
Compound name
[3-(phenylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

241.09102 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.09830 151.6
[M+Na]+ 264.08024 157.0
[M-H]- 240.08374 155.6
[M+NH4]+ 259.12484 166.9
[M+K]+ 280.05418 153.6
[M+H-H2O]+ 224.08828 144.4
[M+HCOO]- 286.08922 172.9
[M+CH3COO]- 300.10487 189.0
[M+Na-2H]- 262.06569 156.2
[M]+ 241.09047 148.8
[M]- 241.09157 148.8
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