CID 3055984

Vufb12.397

Structural Information

Molecular Formula
C20H23ClN2O2S
SMILES
C1CN(CCN1CCO)C2CC3=C(C=CC(=C3)Cl)S(=O)C4=CC=CC=C24
InChI
InChI=1S/C20H23ClN2O2S/c21-16-5-6-19-15(13-16)14-18(17-3-1-2-4-20(17)26(19)25)23-9-7-22(8-10-23)11-12-24/h1-6,13,18,24H,7-12,14H2
InChIKey
HXFVEGJUJYYZBI-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-11-oxo-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.11688 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12416 188.8
[M+Na]+ 413.10610 201.5
[M+NH4]+ 408.15070 196.8
[M+K]+ 429.08004 192.1
[M-H]- 389.10960 192.7
[M+Na-2H]- 411.09155 193.6
[M]+ 390.11633 192.6
[M]- 390.11743 192.6
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.