CID 203769

4-(2-dimethylaminoethoxy)-4,9-dihydrothieno(2,3-b)benzo(e)thiepin hydrogen fumarate

Structural Information

Molecular Formula
C16H19NOS2
SMILES
CN(C)CCOC1C2=C(SCC3=CC=CC=C13)SC=C2
InChI
InChI=1S/C16H19NOS2/c1-17(2)8-9-18-15-13-6-4-3-5-12(13)11-20-16-14(15)7-10-19-16/h3-7,10,15H,8-9,11H2,1-2H3
InChIKey
FZWBUUSOJVWBHP-UHFFFAOYSA-N
Compound name
2-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yloxy)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.09082 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09810 171.2
[M+Na]+ 328.08004 176.5
[M-H]- 304.08354 178.1
[M+NH4]+ 323.12464 189.9
[M+K]+ 344.05398 176.5
[M+H-H2O]+ 288.08808 166.7
[M+HCOO]- 350.08902 182.9
[M+CH3COO]- 364.10467 181.6
[M+Na-2H]- 326.06549 171.8
[M]+ 305.09027 173.2
[M]- 305.09137 173.2
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.