CID 11183994

350498-94-1

Structural Information

Molecular Formula

C₁₃H₂₃BO₃

SMILES

B1(OC(C(O1)(C)C)(C)C)C2CCCCC(=O)C2

InChI

InChI=1S/C13H23BO3/c1-12(2)13(3,4)17-14(16-12)10-7-5-6-8-11(15)9-10/h10H,5-9H2,1-4H3

InChIKey

OBKJEEXUXXCBDA-UHFFFAOYSA-N

Compound name

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.17403 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]+	239.181306	147.4
[M+Na]+	261.163248	151.9
[M-H]-	237.166754	155.7
[M+NH4]+	256.207853	166.7
[M+K]+	277.137188	154.9
[M+H-H2O]+	221.171290	143.2
[M+HCOO]-	283.172231	163.5
[M+CH3COO]-	297.187881	192.6
[M+Na-2H]-	259.148696	150.6
[M]+	238.17348142	143.4
[M]-	238.17457858	143.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.