CID 4324341

1158743-14-6

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

C1COC2=C(C=C(C=C2)CCN)OC1

InChI

InChI=1S/C11H15NO2/c12-5-4-9-2-3-10-11(8-9)14-7-1-6-13-10/h2-3,8H,1,4-7,12H2

InChIKey

RLOYMNFEKFOAEL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 193.11028 Da
Monoisotopic Mass: 1.5
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]+	194.11756	137.9
[M+Na]+	216.09950	142.4
[M-H]-	192.10300	143.8
[M+NH4]+	211.14410	154.1
[M+K]+	232.07344	146.4
[M+H-H2O]+	176.10754	132.7
[M+HCOO]-	238.10848	157.2
[M+CH3COO]-	252.12413	150.1
[M+Na-2H]-	214.08495	146.2
[M]+	193.10973	134.2
[M]-	193.11083	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe