CID 10431050

Quetiapine sulfoxide

Structural Information

Molecular Formula
C21H25N3O3S
SMILES
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3[S@@](=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/t28-/m0/s1
InChIKey
FXJNLPUSSHEDON-NDEPHWFRSA-N
Compound name
2-[2-[4-[(11S)-11-oxobenzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

20
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 195.1
[M+Na]+ 422.15087 200.4
[M-H]- 398.15437 198.2
[M+NH4]+ 417.19547 203.2
[M+K]+ 438.12481 198.5
[M+H-H2O]+ 382.15891 185.2
[M+HCOO]- 444.15985 202.7
[M+CH3COO]- 458.17550 201.7
[M+Na-2H]- 420.13632 196.7
[M]+ 399.16110 193.5
[M]- 399.16220 193.5
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.