CID 3067377

11h-dibenzo(b,e)(1,4)dioxepin-11-ethanamine, n-methyl-, (+-)-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula

C₁₆H₁₇NO₂

SMILES

CNCCC1C2=CC=CC=C2OC3=CC=CC=C3O1

InChI

InChI=1S/C16H17NO2/c1-17-11-10-14-12-6-2-3-7-13(12)18-15-8-4-5-9-16(15)19-14/h2-9,14,17H,10-11H2,1H3

InChIKey

SVEWPCDNTFNAIF-UHFFFAOYSA-N

Compound name

2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.12593 Da
Monoisotopic Mass: 3.0
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	155.0
[M+Na]+	278.115148	161.3
[M-H]-	254.118654	162.7
[M+NH4]+	273.159753	170.5
[M+K]+	294.089088	163.6
[M+H-H2O]+	238.123190	149.7
[M+HCOO]-	300.124131	174.6
[M+CH3COO]-	314.139781	167.0
[M+Na-2H]-	276.100596	164.7
[M]+	255.12538142	154.6
[M]-	255.12647858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe