CID 200162

2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)oxy)triethylamine fumarate

Structural Information

Molecular Formula
C20H25NOS
SMILES
CCN(CC)CCOC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C20H25NOS/c1-3-21(4-2)13-14-22-20-17-10-6-5-9-16(17)15-23-19-12-8-7-11-18(19)20/h5-12,20H,3-4,13-15H2,1-2H3
InChIKey
XNACFFAHNBBRMR-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-N,N-diethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.16568 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17296 175.0
[M+Na]+ 350.15490 186.0
[M+NH4]+ 345.19950 184.3
[M+K]+ 366.12884 176.7
[M-H]- 326.15840 179.7
[M+Na-2H]- 348.14035 181.1
[M]+ 327.16513 178.6
[M]- 327.16623 178.6
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.