PubChemLite - 73225-62-4 (C32H28Cl2N2S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24)C5CC6=C(C=CC(=C6)Cl)SC7=CC=CC=C57

InChI

InChI=1S/C32H28Cl2N2S2/c33-23-9-11-29-21(17-23)19-27(25-5-1-3-7-31(25)37-29)35-13-15-36(16-14-35)28-20-22-18-24(34)10-12-30(22)38-32-8-4-2-6-26(28)32/h1-12,17-18,27-28H,13-16,19-20H2

InChIKey

YKKUMIYOPLAFOV-UHFFFAOYSA-N

Compound name

1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

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]+	575.11438	232.6
[M+Na]+	597.09632	242.9
[M-H]-	573.09982	240.5
[M+NH4]+	592.14092	239.7
[M+K]+	613.07026	238.5
[M+H-H2O]+	557.10436	226.0
[M+HCOO]-	619.10530	227.2
[M+CH3COO]-	633.12095	236.5
[M+Na-2H]-	595.08177	231.0
[M]+	574.10655	229.3
[M]-	574.10765	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.11438

232.6

[M+Na]+

597.09632

242.9

[M-H]-

573.09982

240.5

[M+NH4]+

592.14092

239.7

[M+K]+

613.07026

238.5

[M+H-H2O]+

557.10436

226.0

[M+HCOO]-

619.10530

227.2

[M+CH3COO]-

633.12095

236.5

[M+Na-2H]-

595.08177

231.0

[M]+

574.10655

229.3

[M]-

574.10765

229.3

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

73225-62-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe