CID 3854610

3-chloro-4-methylphenylboronic acid

Structural Information

Molecular Formula

C₇H₈BClO₂

SMILES

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

InChI

InChI=1S/C7H8BClO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,10-11H,1H3

InChIKey

YTJUYWRCAZWVSX-UHFFFAOYSA-N

Compound name

(3-chloro-4-methylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 375
Patents: 170.0306 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]+	171.03788	129.3
[M+Na]+	193.01982	138.8
[M-H]-	169.02332	130.9
[M+NH4]+	188.06442	149.8
[M+K]+	208.99376	135.0
[M+H-H2O]+	153.02786	125.8
[M+HCOO]-	215.02880	146.3
[M+CH3COO]-	229.04445	173.5
[M+Na-2H]-	191.00527	134.3
[M]+	170.03005	130.1
[M]-	170.03115	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe