CID 151604

Docloxythepin

Structural Information

Molecular Formula
C20H23ClN2OS
SMILES
C1CN(CCN1CCO)C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24
InChI
InChI=1S/C20H23ClN2OS/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)25-19)23-9-7-22(8-10-23)11-12-24/h1-6,13,18,24H,7-12,14H2
InChIKey
BMQLWINJIGEDEK-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

374.12195 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12923 185.7
[M+Na]+ 397.11117 198.6
[M+NH4]+ 392.15577 194.5
[M+K]+ 413.08511 188.6
[M-H]- 373.11467 190.2
[M+Na-2H]- 395.09662 191.2
[M]+ 374.12140 189.7
[M]- 374.12250 189.7
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