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 176.7
[M+Na]+ 350.15490 180.6
[M-H]- 326.15840 183.3
[M+NH4]+ 345.19950 192.7
[M+K]+ 366.12884 180.8
[M+H-H2O]+ 310.16294 170.8
[M+HCOO]- 372.16388 191.9
[M+CH3COO]- 386.17953 186.5
[M+Na-2H]- 348.14035 179.7
[M]+ 327.16513 178.1
[M]- 327.16623 178.1
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

patents stripe