CID 16217910

870778-99-7

Structural Information

Molecular Formula

C₁₃H₁₀BClF₂O₃

SMILES

B(C1=C(C=CC(=C1F)OCC2=CC=CC=C2Cl)F)(O)O

InChI

InChI=1S/C13H10BClF2O3/c15-9-4-2-1-3-8(9)7-20-11-6-5-10(16)12(13(11)17)14(18)19/h1-6,18-19H,7H2

InChIKey

VJXYERSPXBFRTA-UHFFFAOYSA-N

Compound name

[3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 298.03796 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]+	299.045236	157.8
[M+Na]+	321.027178	167.8
[M-H]-	297.030684	160.0
[M+NH4]+	316.071783	173.0
[M+K]+	337.001118	161.9
[M+H-H2O]+	281.035220	150.3
[M+HCOO]-	343.036161	172.3
[M+CH3COO]-	357.051811	197.2
[M+Na-2H]-	319.012626	159.7
[M]+	298.03741142	158.6
[M]-	298.03850858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe