CID 211948

Benzyl(2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)oxy)ethyl)dimethylammonium chloride

Structural Information

Molecular Formula
C25H28NOS
SMILES
C[N+](C)(CCOC1C2=CC=CC=C2CSC3=CC=CC=C13)CC4=CC=CC=C4
InChI
InChI=1S/C25H28NOS/c1-26(2,18-20-10-4-3-5-11-20)16-17-27-25-22-13-7-6-12-21(22)19-28-24-15-9-8-14-23(24)25/h3-15,25H,16-19H2,1-2H3/q+1
InChIKey
WDEQXIOYKVNSPH-UHFFFAOYSA-N
Compound name
benzyl-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.18915 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19643 195.2
[M+Na]+ 413.17837 210.0
[M+NH4]+ 408.22297 205.9
[M+K]+ 429.15231 199.4
[M-H]- 389.18187 203.7
[M+Na-2H]- 411.16382 204.9
[M]+ 390.18860 201.0
[M]- 390.18970 201.0
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.