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 180.5
[M+Na]+ 362.15490 183.5
[M-H]- 338.15840 186.5
[M+NH4]+ 357.19950 193.7
[M+K]+ 378.12884 181.5
[M+H-H2O]+ 322.16294 173.0
[M+HCOO]- 384.16388 190.2
[M+CH3COO]- 398.17953 188.4
[M+Na-2H]- 360.14035 182.4
[M]+ 339.16513 175.6
[M]- 339.16623 175.6
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.