CID 29986777

Quetiapine n-oxide

Structural Information

Molecular Formula
C21H25N3O3S
SMILES
C1C[N+](CCN1C2=NC3=CC=CC=C3SC4=CC=CC=C42)(CCOCCO)[O-]
InChI
InChI=1S/C21H25N3O3S/c25-14-16-27-15-13-24(26)11-9-23(10-12-24)21-17-5-1-3-7-19(17)28-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChIKey
VVBXDYFGQNNTDS-UHFFFAOYSA-N
Compound name
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-1-oxidopiperazin-1-ium-1-yl)ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

399.16165 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.168926 195.0
[M+Na]+ 422.150868 198.5
[M-H]- 398.154374 196.6
[M+NH4]+ 417.195473 203.6
[M+K]+ 438.124808 191.3
[M+H-H2O]+ 382.158910 188.7
[M+HCOO]- 444.159851 201.1
[M+CH3COO]- 458.175501 207.6
[M+Na-2H]- 420.136316 199.8
[M]+ 399.16110142 189.1
[M]- 399.16219858 189.1
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