CID 59862

104502-49-0

Structural Information

Molecular Formula

C₁₃H₂₀BrNO₂

SMILES

CC1=C(C(=O)OC1(C)CN2CCCCCC2)Br

InChI

InChI=1S/C13H20BrNO2/c1-10-11(14)12(16)17-13(10,2)9-15-7-5-3-4-6-8-15/h3-9H2,1-2H3

InChIKey

YRZKWGYROZTWQU-UHFFFAOYSA-N

Compound name

5-(azepan-1-ylmethyl)-3-bromo-4,5-dimethylfuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.06775 Da
Monoisotopic Mass: 2.5
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]+	302.075026	158.9
[M+Na]+	324.056968	167.0
[M-H]-	300.060474	167.6
[M+NH4]+	319.101573	177.5
[M+K]+	340.030908	160.7
[M+H-H2O]+	284.065010	158.4
[M+HCOO]-	346.065951	174.2
[M+CH3COO]-	360.081601	199.5
[M+Na-2H]-	322.042416	161.7
[M]+	301.06720142	172.1
[M]-	301.06829858	172.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.