CID 165884207

En300-39868122

Structural Information

Molecular Formula

C₁₆H₂₁BO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=C3CCCC(=O)C3=CC=C2

InChI

InChI=1S/C16H21BO3/c1-15(2)16(3,4)20-17(19-15)13-9-5-8-12-11(13)7-6-10-14(12)18/h5,8-9H,6-7,10H2,1-4H3

InChIKey

DJZVOVIHLOPCBE-UHFFFAOYSA-N

Compound name

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.1584 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]+	273.165676	158.9
[M+Na]+	295.147618	167.9
[M-H]-	271.151124	168.1
[M+NH4]+	290.192223	179.9
[M+K]+	311.121558	166.9
[M+H-H2O]+	255.155660	153.9
[M+HCOO]-	317.156601	176.2
[M+CH3COO]-	331.172251	198.8
[M+Na-2H]-	293.133066	163.6
[M]+	272.15785142	160.1
[M]-	272.15894858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.