CID 206170

Brn 1158459

Structural Information

Molecular Formula
C20H21NOS2
SMILES
C1COCCN1C(=S)CC2=CC3=C(C=C2)SCC4=CC=CC=C4C3
InChI
InChI=1S/C20H21NOS2/c23-20(21-7-9-22-10-8-21)12-15-5-6-19-18(11-15)13-16-3-1-2-4-17(16)14-24-19/h1-6,11H,7-10,12-14H2
InChIKey
DKSFVVFHKMRCPW-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-2-yl)-1-morpholin-4-ylethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.10645 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.11373 180.8
[M+Na]+ 378.09567 184.3
[M-H]- 354.09917 187.0
[M+NH4]+ 373.14027 192.4
[M+K]+ 394.06961 183.1
[M+H-H2O]+ 338.10371 174.5
[M+HCOO]- 400.10465 184.6
[M+CH3COO]- 414.12030 188.3
[M+Na-2H]- 376.08112 181.6
[M]+ 355.10590 175.9
[M]- 355.10700 175.9
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.