CID 16217683

2-(3'-chlorobenzyloxy)phenylboronic acid

Structural Information

Molecular Formula
C13H12BClO3
SMILES
B(C1=CC=CC=C1OCC2=CC(=CC=C2)Cl)(O)O
InChI
InChI=1S/C13H12BClO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8,16-17H,9H2
InChIKey
CYKRFBRLRUNSDG-UHFFFAOYSA-N
Compound name
[2-[(3-chlorophenyl)methoxy]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

262.0568 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.064076 153.5
[M+Na]+ 285.046018 161.6
[M-H]- 261.049524 157.8
[M+NH4]+ 280.090623 169.7
[M+K]+ 301.019958 156.5
[M+H-H2O]+ 245.054060 147.7
[M+HCOO]- 307.055001 170.2
[M+CH3COO]- 321.070651 189.4
[M+Na-2H]- 283.031466 157.9
[M]+ 262.05625142 155.6
[M]- 262.05734858 155.6
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