CID 2763246

5-acetyl-2-chlorophenylboronic acid

Structural Information

Molecular Formula

C₈H₈BClO₃

SMILES

B(C1=C(C=CC(=C1)C(=O)C)Cl)(O)O

InChI

InChI=1S/C8H8BClO3/c1-5(11)6-2-3-8(10)7(4-6)9(12)13/h2-4,12-13H,1H3

InChIKey

QMHQVMHOGNFKMA-UHFFFAOYSA-N

Compound name

(5-acetyl-2-chlorophenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 198.0255 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]+	199.032776	135.2
[M+Na]+	221.014718	144.2
[M-H]-	197.018224	136.8
[M+NH4]+	216.059323	154.4
[M+K]+	236.988658	140.6
[M+H-H2O]+	181.022760	131.5
[M+HCOO]-	243.023701	151.3
[M+CH3COO]-	257.039351	178.7
[M+Na-2H]-	219.000166	138.5
[M]+	198.02495142	136.6
[M]-	198.02604858	136.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe