PubChemLite - 99756-30-6 (C29H28N4OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCC4(C5=CC=CC=C5CSC6=CC=CC=C64)C#N

InChI

InChI=1S/C29H28N4OS/c30-20-29(23-8-2-1-7-21(23)19-35-27-12-6-3-9-24(27)29)15-18-32-16-13-22(14-17-32)33-26-11-5-4-10-25(26)31-28(33)34/h1-12,22H,13-19H2,(H,31,34)

InChIKey

IVZHOABVUNMLEL-UHFFFAOYSA-N

Compound name

11-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-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]+	481.20568	225.9
[M+Na]+	503.18762	236.7
[M-H]-	479.19112	230.8
[M+NH4]+	498.23222	233.9
[M+K]+	519.16156	225.1
[M+H-H2O]+	463.19566	209.4
[M+HCOO]-	525.19660	229.9
[M+CH3COO]-	539.21225	230.1
[M+Na-2H]-	501.17307	224.4
[M]+	480.19785	217.6
[M]-	480.19895	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.20568

225.9

[M+Na]+

503.18762

236.7

[M-H]-

479.19112

230.8

[M+NH4]+

498.23222

233.9

[M+K]+

519.16156

225.1

[M+H-H2O]+

463.19566

209.4

[M+HCOO]-

525.19660

229.9

[M+CH3COO]-

539.21225

230.1

[M+Na-2H]-

501.17307

224.4

[M]+

480.19785

217.6

[M]-

480.19895

217.6

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

99756-30-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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