CID 56973026

1000160-75-7

Structural Information

Molecular Formula

C₁₄H₁₇BO₂S

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C3C=CSC3=CC=C2

InChI

InChI=1S/C14H17BO2S/c1-13(2)14(3,4)17-15(16-13)11-6-5-7-12-10(11)8-9-18-12/h5-9H,1-4H3

InChIKey

KQTHIDLDBILMSE-UHFFFAOYSA-N

Compound name

2-(1-benzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 260.10422 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]+	261.111496	152.6
[M+Na]+	283.093438	164.9
[M-H]-	259.096944	163.2
[M+NH4]+	278.138043	177.0
[M+K]+	299.067378	163.7
[M+H-H2O]+	243.101480	149.8
[M+HCOO]-	305.102421	170.9
[M+CH3COO]-	319.118071	167.9
[M+Na-2H]-	281.078886	156.9
[M]+	260.10367142	159.8
[M]-	260.10476858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe