CID 77231160

1262662-38-3

Structural Information

Molecular Formula

C₇H₈BClO₄S

SMILES

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

InChI

InChI=1S/C7H8BClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4,10-11H,1H3

InChIKey

IDMDXGFABYBAMW-UHFFFAOYSA-N

Compound name

(2-chloro-4-methylsulfonylphenyl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 233.9925 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]+	234.99978	140.8
[M+Na]+	256.98172	150.4
[M-H]-	232.98522	142.9
[M+NH4]+	252.02632	159.0
[M+K]+	272.95566	146.1
[M+H-H2O]+	216.98976	137.4
[M+HCOO]-	278.99070	151.7
[M+CH3COO]-	293.00635	180.4
[M+Na-2H]-	254.96717	143.8
[M]+	233.99195	144.7
[M]-	233.99305	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe