CID 71310673

1257650-78-4

Structural Information

Molecular Formula

C₁₂H₁₄BNO₄

SMILES

B1(OC(=O)CN(CC(=O)O1)C)CC2=CC=CC=C2

InChI

InChI=1S/C12H14BNO4/c1-14-8-11(15)17-13(18-12(16)9-14)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

InChIKey

JCSSTJJRXLARRP-UHFFFAOYSA-N

Compound name

2-benzyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.1016 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]+	248.10888	153.8
[M+Na]+	270.09082	158.8
[M-H]-	246.09432	156.9
[M+NH4]+	265.13542	159.9
[M+K]+	286.06476	159.8
[M+H-H2O]+	230.09886	149.4
[M+HCOO]-	292.09980	161.9
[M+CH3COO]-	306.11545	226.1
[M+Na-2H]-	268.07627	154.3
[M]+	247.10105	153.9
[M]-	247.10215	153.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.