CID 23896

Ponsital

Structural Information

Molecular Formula

SMILES

CN1CCN(C1=O)CCN2CCN(CC2)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl

InChI

InChI=1S/C25H32ClN5OS/c1-27-11-17-30(25(27)32)18-16-29-14-12-28(13-15-29)9-4-10-31-21-5-2-3-6-23(21)33-24-8-7-20(26)19-22(24)31/h2-3,5-8,19H,4,9-18H2,1H3

InChIKey

OCDYNPAUUKDNOR-UHFFFAOYSA-N

Compound name

1-[2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethyl]-3-methylimidazolidin-2-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 165
Patents: 485.2016 Da
Monoisotopic Mass: 4.2
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]+	486.20888	218.9
[M+Na]+	508.19082	224.9
[M-H]-	484.19432	221.6
[M+NH4]+	503.23542	224.5
[M+K]+	524.16476	215.8
[M+H-H2O]+	468.19886	206.6
[M+HCOO]-	530.19980	216.8
[M+CH3COO]-	544.21545	223.3
[M+Na-2H]-	506.17627	212.9
[M]+	485.20105	218.6
[M]-	485.20215	218.6

Literature stripe

Patent stripe