CID 16217494

3-bromo-2-ethoxy-5-methylphenylboronic acid

Structural Information

Molecular Formula
C9H12BBrO3
SMILES
B(C1=CC(=CC(=C1OCC)Br)C)(O)O
InChI
InChI=1S/C9H12BBrO3/c1-3-14-9-7(10(12)13)4-6(2)5-8(9)11/h4-5,12-13H,3H2,1-2H3
InChIKey
BTBLZNZUELXCOT-UHFFFAOYSA-N
Compound name
(3-bromo-2-ethoxy-5-methylphenyl)boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

258.0063 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.01358 147.0
[M+Na]+ 280.99552 158.3
[M-H]- 256.99902 151.1
[M+NH4]+ 276.04012 166.7
[M+K]+ 296.96946 147.4
[M+H-H2O]+ 241.00356 147.2
[M+HCOO]- 303.00450 165.4
[M+CH3COO]- 317.02015 189.1
[M+Na-2H]- 278.98097 151.5
[M]+ 258.00575 166.6
[M]- 258.00685 166.6
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