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]+ 259.013576 147.0
[M+Na]+ 280.995518 158.3
[M-H]- 256.999024 151.1
[M+NH4]+ 276.040123 166.7
[M+K]+ 296.969458 147.4
[M+H-H2O]+ 241.003560 147.2
[M+HCOO]- 303.004501 165.4
[M+CH3COO]- 317.020151 189.1
[M+Na-2H]- 278.980966 151.5
[M]+ 258.00575142 166.6
[M]- 258.00684858 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