CID 3067365

(+-)-11h-dibenzo(b,e)(1,4)dioxepin-11-propanamine

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

C1=CC=C2C(=C1)C(OC3=CC=CC=C3O2)CCCN

InChI

InChI=1S/C16H17NO2/c17-11-5-10-14-12-6-1-2-7-13(12)18-15-8-3-4-9-16(15)19-14/h1-4,6-9,14H,5,10-11,17H2

InChIKey

IWUQWGKADDZVKG-UHFFFAOYSA-N

Compound name

3-(6H-benzo[b][1,4]benzodioxepin-6-yl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.12593 Da
Monoisotopic Mass: 2.8
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]+	256.133206	155.3
[M+Na]+	278.115148	161.6
[M-H]-	254.118654	162.5
[M+NH4]+	273.159753	170.5
[M+K]+	294.089088	163.6
[M+H-H2O]+	238.123190	149.9
[M+HCOO]-	300.124131	174.3
[M+CH3COO]-	314.139781	167.1
[M+Na-2H]-	276.100596	164.0
[M]+	255.12538142	153.9
[M]-	255.12647858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe