CID 10431050

Quetiapine sulfoxide

Structural Information

Molecular Formula
C21H25N3O3S
SMILES
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3S(=O)C4=CC=CC=C42
InChI
InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)28(26)20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChIKey
FXJNLPUSSHEDON-UHFFFAOYSA-N
Compound name
2-[2-[4-(11-oxobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

30
Patents

399.16165 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16893 194.9
[M+Na]+ 422.15087 206.5
[M+NH4]+ 417.19547 201.3
[M+K]+ 438.12481 198.0
[M-H]- 398.15437 197.7
[M+Na-2H]- 420.13632 199.5
[M]+ 399.16110 197.8
[M]- 399.16220 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe