PubChemLite - 121943-03-1 (C28H29ClN4OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C4CC5=C(C=CC(=C5)Cl)SC6=CC=CC=C46

InChI

InChI=1S/C28H29ClN4OS/c29-21-10-11-26-20(18-21)19-25(22-6-1-4-9-27(22)35-26)32-16-14-31(15-17-32)12-5-13-33-24-8-3-2-7-23(24)30-28(33)34/h1-4,6-11,18,25H,5,12-17,19H2,(H,30,34)

InChIKey

UOOLZYMQVMDLKC-UHFFFAOYSA-N

Compound name

3-[3-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propyl]-1H-benzimidazol-2-one

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]+	505.18233	223.0
[M+Na]+	527.16427	232.0
[M-H]-	503.16777	229.1
[M+NH4]+	522.20887	229.7
[M+K]+	543.13821	225.2
[M+H-H2O]+	487.17231	211.5
[M+HCOO]-	549.17325	224.6
[M+CH3COO]-	563.18890	228.4
[M+Na-2H]-	525.14972	220.8
[M]+	504.17450	221.8
[M]-	504.17560	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.18233

223.0

[M+Na]+

527.16427

232.0

[M-H]-

503.16777

229.1

[M+NH4]+

522.20887

229.7

[M+K]+

543.13821

225.2

[M+H-H2O]+

487.17231

211.5

[M+HCOO]-

549.17325

224.6

[M+CH3COO]-

563.18890

228.4

[M+Na-2H]-

525.14972

220.8

[M]+

504.17450

221.8

[M]-

504.17560

221.8

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

121943-03-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe