CID 5002

Quetiapine

Structural Information

Molecular Formula
C21H25N3O2S
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

compound 2d structure
9
Annotation Hits

4947
References

42954
Patents

383.16675 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.