CID 16217769

870777-26-7

Structural Information

Molecular Formula

C₁₃H₁₁BCl₂O₃

SMILES

B(C1=CC(=C(C=C1)OCC2=CC=CC=C2Cl)Cl)(O)O

InChI

InChI=1S/C13H11BCl2O3/c15-11-4-2-1-3-9(11)8-19-13-6-5-10(14(17)18)7-12(13)16/h1-7,17-18H,8H2

InChIKey

LWCZZSFOCSCENS-UHFFFAOYSA-N

Compound name

[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 296.01782 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	297.025096	157.7
[M+Na]+	319.007038	167.1
[M-H]-	295.010544	161.7
[M+NH4]+	314.051643	173.4
[M+K]+	334.980978	160.9
[M+H-H2O]+	279.015080	152.9
[M+HCOO]-	341.016021	169.4
[M+CH3COO]-	355.031671	195.1
[M+Na-2H]-	316.992486	160.9
[M]+	296.01727142	161.6
[M]-	296.01836858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe