CID 16218358

1072951-80-4

Structural Information

Molecular Formula

C₈H₈BBrO₄

SMILES

B(C1=CC(=CC(=C1OC)Br)C=O)(O)O

InChI

InChI=1S/C8H8BBrO4/c1-14-8-6(9(12)13)2-5(4-11)3-7(8)10/h2-4,12-13H,1H3

InChIKey

UUPRSFVSYMWVRC-UHFFFAOYSA-N

Compound name

(3-bromo-5-formyl-2-methoxyphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.9699 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.97718	143.1
[M+Na]+	280.95912	154.8
[M-H]-	256.96262	147.3
[M+NH4]+	276.00372	162.6
[M+K]+	296.93306	144.1
[M+H-H2O]+	240.96716	143.2
[M+HCOO]-	302.96810	162.1
[M+CH3COO]-	316.98375	187.5
[M+Na-2H]-	278.94457	148.1
[M]+	257.96935	163.0
[M]-	257.97045	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe