CID 16217766

849062-23-3

Structural Information

Molecular Formula
C15H16BBrO4
SMILES
B(C1=CC(=CC(=C1OCC2=CC(=CC=C2)OC)Br)C)(O)O
InChI
InChI=1S/C15H16BBrO4/c1-10-6-13(16(18)19)15(14(17)7-10)21-9-11-4-3-5-12(8-11)20-2/h3-8,18-19H,9H2,1-2H3
InChIKey
KTEDZUFTBUUJLG-UHFFFAOYSA-N
Compound name
[3-bromo-2-[(3-methoxyphenyl)methoxy]-5-methylphenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

350.0325 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.03978 170.8
[M+Na]+ 373.02172 181.0
[M-H]- 349.02522 177.6
[M+NH4]+ 368.06632 186.5
[M+K]+ 388.99566 169.7
[M+H-H2O]+ 333.02976 169.4
[M+HCOO]- 395.03070 188.6
[M+CH3COO]- 409.04635 205.1
[M+Na-2H]- 371.00717 173.7
[M]+ 350.03195 191.7
[M]- 350.03305 191.7
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