CID 66954741

1190737-21-3

Structural Information

Molecular Formula

C₄H₃BCl₂O₂S

SMILES

B(C1=CC(=C(S1)Cl)Cl)(O)O

InChI

InChI=1S/C4H3BCl2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1,8-9H

InChIKey

AXWMFKYWKHCDAM-UHFFFAOYSA-N

Compound name

(4,5-dichlorothiophen-2-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 195.93239 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]+	196.93967	131.7
[M+Na]+	218.92161	142.5
[M-H]-	194.92511	133.5
[M+NH4]+	213.96621	153.8
[M+K]+	234.89555	137.4
[M+H-H2O]+	178.92965	129.9
[M+HCOO]-	240.93059	139.9
[M+CH3COO]-	254.94624	173.4
[M+Na-2H]-	216.90706	132.1
[M]+	195.93184	134.9
[M]-	195.93294	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe