PubChemLite - 1-piperazinamine, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-n-((2-(2-(dimethylamino)ethoxy)phenyl)methylene)-, monohydrochloride (C29H33ClN4OS)

Structural Information

Molecular Formula

SMILES

CN(C)CCOC1=CC=CC=C1/C=N/N2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl

InChI

InChI=1S/C29H33ClN4OS/c1-32(2)17-18-35-27-9-5-3-8-23(27)21-31-34-15-13-33(14-16-34)26-19-22-7-4-6-10-28(22)36-29-12-11-24(30)20-25(26)29/h3-12,20-21,26H,13-19H2,1-2H3/b31-21+

InChIKey

OKSZYIOFSXRHJB-NJZRLIGZSA-N

Compound name

2-[2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine

Related CIDs

2D Structure

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]+	521.21364	227.6
[M+Na]+	543.19558	231.8
[M-H]-	519.19908	237.0
[M+NH4]+	538.24018	234.2
[M+K]+	559.16952	229.2
[M+H-H2O]+	503.20362	215.7
[M+HCOO]-	565.20456	234.3
[M+CH3COO]-	579.22021	233.0
[M+Na-2H]-	541.18103	227.2
[M]+	520.20581	227.4
[M]-	520.20691	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.21364

227.6

[M+Na]+

543.19558

231.8

[M-H]-

519.19908

237.0

[M+NH4]+

538.24018

234.2

[M+K]+

559.16952

229.2

[M+H-H2O]+

503.20362

215.7

[M+HCOO]-

565.20456

234.3

[M+CH3COO]-

579.22021

233.0

[M+Na-2H]-

541.18103

227.2

[M]+

520.20581

227.4

[M]-

520.20691

227.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-piperazinamine, 4-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-n-((2-(2-(dimethylamino)ethoxy)phenyl)methylene)-, monohydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe