PubChemLite - Brn 4615315 (C30H30N4OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC4(C5=CC=CC=C5CSC6=CC=CC=C64)C#N

InChI

InChI=1S/C30H30N4OS/c31-21-30(24-9-2-1-8-22(24)20-36-28-13-6-3-10-25(28)30)16-7-17-33-18-14-23(15-19-33)34-27-12-5-4-11-26(27)32-29(34)35/h1-6,8-13,23H,7,14-20H2,(H,32,35)

InChIKey

NEXZESBWFRTDNE-UHFFFAOYSA-N

Compound name

11-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

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]+	495.22130	221.2
[M+Na]+	517.20324	233.8
[M+NH4]+	512.24784	226.5
[M+K]+	533.17718	220.1
[M-H]-	493.20674	219.8
[M+Na-2H]-	515.18869	225.1
[M]+	494.21347	222.6
[M]-	494.21457	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.22130

221.2

[M+Na]+

517.20324

233.8

[M+NH4]+

512.24784

226.5

[M+K]+

533.17718

220.1

[M-H]-

493.20674

219.8

[M+Na-2H]-

515.18869

225.1

[M]+

494.21347

222.6

[M]-

494.21457

222.6

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

Brn 4615315

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe