CID 2773281

3-(bromomethyl)phenylboronic acid

Structural Information

Molecular Formula
C7H8BBrO2
SMILES
B(C1=CC(=CC=C1)CBr)(O)O
InChI
InChI=1S/C7H8BBrO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
InChIKey
ATRFDLFMCLYROQ-UHFFFAOYSA-N
Compound name
[3-(bromomethyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

337
Patents

213.98007 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.987346 136.7
[M+Na]+ 236.969288 147.3
[M-H]- 212.972794 140.5
[M+NH4]+ 232.013893 157.6
[M+K]+ 252.943228 136.2
[M+H-H2O]+ 196.977330 137.3
[M+HCOO]- 258.978271 155.6
[M+CH3COO]- 272.993921 179.3
[M+Na-2H]- 234.954736 143.5
[M]+ 213.97952142 153.6
[M]- 213.98061858 153.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe