CID 204620

1-(2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)oxy)ethyl)piperidine fumarate

Structural Information

Molecular Formula
C21H25NOS
SMILES
C1CCN(CC1)CCOC2C3=CC=CC=C3CSC4=CC=CC=C24
InChI
InChI=1S/C21H25NOS/c1-6-12-22(13-7-1)14-15-23-21-18-9-3-2-8-17(18)16-24-20-11-5-4-10-19(20)21/h2-5,8-11,21H,1,6-7,12-16H2
InChIKey
QTLVDVHOKPSGNU-UHFFFAOYSA-N
Compound name
1-[2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)ethyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.16568 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17296 180.1
[M+Na]+ 362.15490 192.1
[M+NH4]+ 357.19950 189.7
[M+K]+ 378.12884 181.9
[M-H]- 338.15840 185.7
[M+Na-2H]- 360.14035 186.8
[M]+ 339.16513 184.1
[M]- 339.16623 184.1
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.