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 198.5
[M+Na]+ 413.17837 202.0
[M-H]- 389.18187 207.7
[M+NH4]+ 408.22297 211.4
[M+K]+ 429.15231 195.3
[M+H-H2O]+ 373.18641 194.1
[M+HCOO]- 435.18735 212.2
[M+CH3COO]- 449.20300 219.1
[M+Na-2H]- 411.16382 204.6
[M]+ 390.18860 197.2
[M]- 390.18970 197.2
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.