CID 16217763

870777-20-1

Structural Information

Molecular Formula
C14H14BBrO3
SMILES
B(C1=CC(=CC(=C1OCC2=CC=CC=C2)Br)C)(O)O
InChI
InChI=1S/C14H14BBrO3/c1-10-7-12(15(17)18)14(13(16)8-10)19-9-11-5-3-2-4-6-11/h2-8,17-18H,9H2,1H3
InChIKey
ZHTKJZVSGFSMJR-UHFFFAOYSA-N
Compound name
(3-bromo-5-methyl-2-phenylmethoxyphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

320.02194 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.02922 164.1
[M+Na]+ 343.01116 174.2
[M-H]- 319.01466 170.9
[M+NH4]+ 338.05576 180.9
[M+K]+ 358.98510 162.4
[M+H-H2O]+ 303.01920 163.2
[M+HCOO]- 365.02014 182.3
[M+CH3COO]- 379.03579 199.2
[M+Na-2H]- 340.99661 168.3
[M]+ 320.02139 183.1
[M]- 320.02249 183.1
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