CID 131676899

3-chloro-2-(methylsulfanyl)phenylboronic acid

Structural Information

Molecular Formula

C₇H₈BClO₂S

SMILES

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

InChI

InChI=1S/C7H8BClO2S/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4,10-11H,1H3

InChIKey

DCKHSAAPFMPDHL-UHFFFAOYSA-N

Compound name

(3-chloro-2-methylsulfanylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 202.00266 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]+	203.00994	135.1
[M+Na]+	224.99188	144.3
[M-H]-	200.99538	136.9
[M+NH4]+	220.03648	154.8
[M+K]+	240.96582	139.6
[M+H-H2O]+	184.99992	131.5
[M+HCOO]-	247.00086	146.7
[M+CH3COO]-	261.01651	177.3
[M+Na-2H]-	222.97733	137.1
[M]+	202.00211	138.0
[M]-	202.00321	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe