CID 16217698

870778-83-9

Structural Information

Molecular Formula
C14H13BBrClO3
SMILES
B(C1=CC(=CC(=C1OCC2=CC(=CC=C2)Cl)Br)C)(O)O
InChI
InChI=1S/C14H13BBrClO3/c1-9-5-12(15(18)19)14(13(16)6-9)20-8-10-3-2-4-11(17)7-10/h2-7,18-19H,8H2,1H3
InChIKey
GKYZLQGDWVHPPQ-UHFFFAOYSA-N
Compound name
[3-bromo-2-[(3-chlorophenyl)methoxy]-5-methylphenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

353.98297 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.99025 167.6
[M+Na]+ 376.97219 179.6
[M-H]- 352.97569 174.7
[M+NH4]+ 372.01679 184.4
[M+K]+ 392.94613 166.1
[M+H-H2O]+ 336.98023 167.7
[M+HCOO]- 398.98117 181.5
[M+CH3COO]- 412.99682 203.8
[M+Na-2H]- 374.95764 171.0
[M]+ 353.98242 189.1
[M]- 353.98352 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe