CID 9795865

1056474-34-0

Structural Information

Molecular Formula

C₁₆H₁₉BO₂S

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3=CC=CS3

InChI

InChI=1S/C16H19BO2S/c1-15(2)16(3,4)19-17(18-15)13-9-7-12(8-10-13)14-6-5-11-20-14/h5-11H,1-4H3

InChIKey

NPXXIOJSOCXPHL-UHFFFAOYSA-N

Compound name

4,4,5,5-tetramethyl-2-(4-thiophen-2-ylphenyl)-1,3,2-dioxaborolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 286.11987 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]+	287.12715	160.6
[M+Na]+	309.10909	171.0
[M-H]-	285.11259	173.1
[M+NH4]+	304.15369	182.6
[M+K]+	325.08303	169.9
[M+H-H2O]+	269.11713	156.9
[M+HCOO]-	331.11807	178.6
[M+CH3COO]-	345.13372	174.9
[M+Na-2H]-	307.09454	162.4
[M]+	286.11932	165.8
[M]-	286.12042	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe