CID 103681

Spiro(dibenz(b,e)oxepin-11,2'-(1',3')dioxolane), 6,11-dihydro-4'-(propylamino)methyl-, maleate

Structural Information

Molecular Formula

C₂₀H₂₃NO₃

SMILES

CCCNCC1COC2(O1)C3=CC=CC=C3COC4=CC=CC=C24

InChI

InChI=1S/C20H23NO3/c1-2-11-21-12-16-14-23-20(24-16)17-8-4-3-7-15(17)13-22-19-10-6-5-9-18(19)20/h3-10,16,21H,2,11-14H2,1H3

InChIKey

LIVRQOHADOMSHA-UHFFFAOYSA-N

Compound name

N-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.1678 Da
Monoisotopic Mass: 2.9
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]+	326.175076	175.2
[M+Na]+	348.157018	181.0
[M-H]-	324.160524	185.0
[M+NH4]+	343.201623	190.1
[M+K]+	364.130958	182.0
[M+H-H2O]+	308.165060	169.4
[M+HCOO]-	370.166001	191.8
[M+CH3COO]-	384.181651	185.9
[M+Na-2H]-	346.142466	182.0
[M]+	325.16725142	174.4
[M]-	325.16834858	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.