CID 84862

283-56-7

Structural Information

Molecular Formula

C₆H₁₂BNO₃

SMILES

B12OCCN(CCO1)CCO2

InChI

InChI=1S/C6H12BNO3/c1-4-9-7-10-5-2-8(1)3-6-11-7/h1-6H2

InChIKey

NKPKVNRBHXOADG-UHFFFAOYSA-N

Compound name

2,8,9-trioxa-5-aza-1-borabicyclo[3.3.3]undecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 129
Patents: 157.09102 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]+	158.09830	114.4
[M+Na]+	180.08024	114.4
[M-H]-	156.08374	114.4
[M+NH4]+	175.12484	114.4
[M+K]+	196.05418	114.4
[M+H-H2O]+	140.08828	114.3
[M+HCOO]-	202.08922	114.3
[M+CH3COO]-	216.10487	114.3
[M+Na-2H]-	178.06569	114.2
[M]+	157.09047	114.3
[M]-	157.09157	114.3

Literature stripe

literature stripe

Patent stripe

patents stripe