CID 3070587

Dibenz(b,e)(1,4)oxazepine-11-ethanamine, 5,11-dihydro-n,n,5-trimethyl-, (+-)-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula

C₁₈H₂₂N₂O

SMILES

CN1C2=CC=CC=C2C(OC3=CC=CC=C31)CCN(C)C

InChI

InChI=1S/C18H22N2O/c1-19(2)13-12-17-14-8-4-5-9-15(14)20(3)16-10-6-7-11-18(16)21-17/h4-11,17H,12-13H2,1-3H3

InChIKey

MYFFRYNCXGVUFI-UHFFFAOYSA-N

Compound name

N,N-dimethyl-2-(11-methyl-6H-benzo[c][1,5]benzoxazepin-6-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.17322 Da
Monoisotopic Mass: 3.6
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]+	283.180496	165.3
[M+Na]+	305.162438	171.9
[M-H]-	281.165944	172.3
[M+NH4]+	300.207043	180.6
[M+K]+	321.136378	173.4
[M+H-H2O]+	265.170480	158.2
[M+HCOO]-	327.171421	184.2
[M+CH3COO]-	341.187071	176.7
[M+Na-2H]-	303.147886	171.8
[M]+	282.17267142	165.5
[M]-	282.17376858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.