PubChemLite - 121942-99-2 (C26H28N4OS2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C4C5=C(SCC6=CC=CC=C46)SC=C5

InChI

InChI=1S/C26H28N4OS2/c31-26-27-22-8-3-4-9-23(22)30(26)12-5-11-28-13-15-29(16-14-28)24-20-7-2-1-6-19(20)18-33-25-21(24)10-17-32-25/h1-4,6-10,17,24H,5,11-16,18H2,(H,27,31)

InChIKey

LGCUNHPTVLFRBG-UHFFFAOYSA-N

Compound name

3-[3-[4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-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]+	477.17772	215.0
[M+Na]+	499.15966	223.4
[M-H]-	475.16316	221.9
[M+NH4]+	494.20426	224.3
[M+K]+	515.13360	217.7
[M+H-H2O]+	459.16770	207.4
[M+HCOO]-	521.16864	218.6
[M+CH3COO]-	535.18429	221.2
[M+Na-2H]-	497.14511	210.8
[M]+	476.16989	213.7
[M]-	476.17099	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.17772

215.0

[M+Na]+

499.15966

223.4

[M-H]-

475.16316

221.9

[M+NH4]+

494.20426

224.3

[M+K]+

515.13360

217.7

[M+H-H2O]+

459.16770

207.4

[M+HCOO]-

521.16864

218.6

[M+CH3COO]-

535.18429

221.2

[M+Na-2H]-

497.14511

210.8

[M]+

476.16989

213.7

[M]-

476.17099

213.7

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

121942-99-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe