PubChemLite - Quetiapine (C21H25N3O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

InChIKey

URKOMYMAXPYINW-UHFFFAOYSA-N

Compound name

2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol

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]+	384.17403	191.2
[M+Na]+	406.15597	195.8
[M-H]-	382.15947	194.0
[M+NH4]+	401.20057	199.9
[M+K]+	422.12991	193.5
[M+H-H2O]+	366.16401	181.3
[M+HCOO]-	428.16495	198.6
[M+CH3COO]-	442.18060	197.8
[M+Na-2H]-	404.14142	193.4
[M]+	383.16620	188.6
[M]-	383.16730	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.17403

191.2

[M+Na]+

406.15597

195.8

[M-H]-

382.15947

194.0

[M+NH4]+

401.20057

199.9

[M+K]+

422.12991

193.5

[M+H-H2O]+

366.16401

181.3

[M+HCOO]-

428.16495

198.6

[M+CH3COO]-

442.18060

197.8

[M+Na-2H]-

404.14142

193.4

[M]+

383.16620

188.6

[M]-

383.16730

188.6

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

Quetiapine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe