CID 168473

Ubisindine

Structural Information

Molecular Formula

C₂₀H₂₄N₂O

SMILES

CCN(CC)CCN1C(C2=CC=CC=C2C1=O)C3=CC=CC=C3

InChI

InChI=1S/C20H24N2O/c1-3-21(4-2)14-15-22-19(16-10-6-5-7-11-16)17-12-8-9-13-18(17)20(22)23/h5-13,19H,3-4,14-15H2,1-2H3

InChIKey

ZNYIBRGXWAWBAL-UHFFFAOYSA-N

Compound name

2-[2-(diethylamino)ethyl]-3-phenyl-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 331
Patents: 308.18887 Da
Monoisotopic Mass: 3.4
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]+	309.196146	176.0
[M+Na]+	331.178088	182.4
[M-H]-	307.181594	183.1
[M+NH4]+	326.222693	192.6
[M+K]+	347.152028	177.8
[M+H-H2O]+	291.186130	166.9
[M+HCOO]-	353.187071	198.0
[M+CH3COO]-	367.202721	213.3
[M+Na-2H]-	329.163536	177.7
[M]+	308.18832142	178.1
[M]-	308.18941858	178.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe