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]+	384.174026	191.2
[M+Na]+	406.155968	195.8
[M-H]-	382.159474	194.0
[M+NH4]+	401.200573	199.9
[M+K]+	422.129908	193.5
[M+H-H2O]+	366.164010	181.3
[M+HCOO]-	428.164951	198.6
[M+CH3COO]-	442.180601	197.8
[M+Na-2H]-	404.141416	193.4
[M]+	383.16620142	188.6
[M]-	383.16729858	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.174026

191.2

[M+Na]+

406.155968

195.8

[M-H]-

382.159474

194.0

[M+NH4]+

401.200573

199.9

[M+K]+

422.129908

193.5

[M+H-H2O]+

366.164010

181.3

[M+HCOO]-

428.164951

198.6

[M+CH3COO]-

442.180601

197.8

[M+Na-2H]-

404.141416

193.4

[M]+

383.16620142

188.6

[M]-

383.16729858

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