PubChemLite - 121984-78-9 (C29H32N4OS2)

Structural Information

Molecular Formula

SMILES

CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCN5C6=CC=CC=C6NC5=O

InChI

InChI=1S/C29H32N4OS2/c1-35-22-11-12-28-23(20-22)26(19-21-7-2-5-10-27(21)36-28)32-17-15-31(16-18-32)13-6-14-33-25-9-4-3-8-24(25)30-29(33)34/h2-5,7-12,20,26H,6,13-19H2,1H3,(H,30,34)

InChIKey

RBPPCIAYANXQFT-UHFFFAOYSA-N

Compound name

3-[3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-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]+	517.20908	225.6
[M+Na]+	539.19102	232.8
[M-H]-	515.19452	231.1
[M+NH4]+	534.23562	231.3
[M+K]+	555.16496	226.5
[M+H-H2O]+	499.19906	216.3
[M+HCOO]-	561.20000	226.8
[M+CH3COO]-	575.21565	230.1
[M+Na-2H]-	537.17647	222.8
[M]+	516.20125	223.8
[M]-	516.20235	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.20908

225.6

[M+Na]+

539.19102

232.8

[M-H]-

515.19452

231.1

[M+NH4]+

534.23562

231.3

[M+K]+

555.16496

226.5

[M+H-H2O]+

499.19906

216.3

[M+HCOO]-

561.20000

226.8

[M+CH3COO]-

575.21565

230.1

[M+Na-2H]-

537.17647

222.8

[M]+

516.20125

223.8

[M]-

516.20235

223.8

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

121984-78-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe