PubChemLite - 60811-00-9 (C29H38Cl2N2O2S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OCCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=CC(=C(C=C24)Cl)Cl

InChI

InChI=1S/C29H38Cl2N2O2S/c1-2-3-4-5-6-12-29(34)35-18-9-13-32-14-16-33(17-15-32)26-19-22-10-7-8-11-27(22)36-28-21-25(31)24(30)20-23(26)28/h7-8,10-11,20-21,26H,2-6,9,12-19H2,1H3

InChIKey

LKNTWCNLWBLTKT-UHFFFAOYSA-N

Compound name

3-[4-(2,3-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propyl octanoate

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]+	549.21038	227.4
[M+Na]+	571.19232	231.6
[M-H]-	547.19582	230.6
[M+NH4]+	566.23692	233.6
[M+K]+	587.16626	227.8
[M+H-H2O]+	531.20036	217.4
[M+HCOO]-	593.20130	224.1
[M+CH3COO]-	607.21695	231.4
[M+Na-2H]-	569.17777	222.7
[M]+	548.20255	229.8
[M]-	548.20365	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.21038

227.4

[M+Na]+

571.19232

231.6

[M-H]-

547.19582

230.6

[M+NH4]+

566.23692

233.6

[M+K]+

587.16626

227.8

[M+H-H2O]+

531.20036

217.4

[M+HCOO]-

593.20130

224.1

[M+CH3COO]-

607.21695

231.4

[M+Na-2H]-

569.17777

222.7

[M]+

548.20255

229.8

[M]-

548.20365

229.8

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

60811-00-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe