CID 75155

Ditisan (base)

Structural Information

Molecular Formula

C₁₉H₂₄N₂O

SMILES

CN(C)CCC[N+]1(C2=CC=CC=C2CCC3=CC=CC=C31)[O-]

InChI

InChI=1S/C19H24N2O/c1-20(2)14-7-15-21(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3

InChIKey

CADMPLPEJHVVFU-UHFFFAOYSA-N

Compound name

N,N-dimethyl-3-(11-oxido-5,6-dihydrobenzo[b][1]benzazepin-11-ium-11-yl)propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1185
Patents: 296.18887 Da
Monoisotopic Mass: 3.5
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]+	297.196146	170.7
[M+Na]+	319.178088	175.6
[M-H]-	295.181594	175.2
[M+NH4]+	314.222693	187.2
[M+K]+	335.152028	170.2
[M+H-H2O]+	279.186130	167.8
[M+HCOO]-	341.187071	188.7
[M+CH3COO]-	355.202721	202.4
[M+Na-2H]-	317.163536	178.4
[M]+	296.18832142	166.4
[M]-	296.18941858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe