CID 200162

Triethylamine, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)oxy)-, fumarate (1:1)

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

1
Patents

327.16568 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.172956 176.7
[M+Na]+ 350.154898 180.6
[M-H]- 326.158404 183.3
[M+NH4]+ 345.199503 192.7
[M+K]+ 366.128838 180.8
[M+H-H2O]+ 310.162940 170.8
[M+HCOO]- 372.163881 191.9
[M+CH3COO]- 386.179531 186.5
[M+Na-2H]- 348.140346 179.7
[M]+ 327.16513142 178.1
[M]- 327.16622858 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