CID 2998792

851788-21-1

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

C1CC(NC1)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C13H17NO2/c1-3-11(14-6-1)10-4-5-12-13(9-10)16-8-2-7-15-12/h4-5,9,11,14H,1-3,6-8H2

InChIKey

SNPSPEIXROBWHN-UHFFFAOYSA-N

Compound name

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 219.12593 Da
Monoisotopic Mass: 1.9
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]+	220.13321	145.9
[M+Na]+	242.11515	149.6
[M-H]-	218.11865	152.1
[M+NH4]+	237.15975	160.8
[M+K]+	258.08909	151.2
[M+H-H2O]+	202.12319	139.6
[M+HCOO]-	264.12413	160.8
[M+CH3COO]-	278.13978	156.7
[M+Na-2H]-	240.10060	150.6
[M]+	219.12538	138.7
[M]-	219.12648	138.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.