CID 6444202

Dithiaden s-oxide

Structural Information

Molecular Formula
C17H19NOS2
SMILES
CN(C)CC/C=C\1/C2=C(SC=C2)SC(C3=CC=CC=C31)O
InChI
InChI=1S/C17H19NOS2/c1-18(2)10-5-8-13-12-6-3-4-7-14(12)16(19)21-17-15(13)9-11-20-17/h3-4,6-9,11,16,19H,5,10H2,1-2H3/b13-8+
InChIKey
FRTZJKSKIIIIIF-MDWZMJQESA-N
Compound name
(10E)-10-[3-(dimethylamino)propylidene]-5H-thieno[2,3-c][2]benzothiepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.09082 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09810 170.1
[M+Na]+ 340.08004 179.0
[M+NH4]+ 335.12464 179.1
[M+K]+ 356.05398 171.1
[M-H]- 316.08354 173.5
[M+Na-2H]- 338.06549 173.6
[M]+ 317.09027 173.3
[M]- 317.09137 173.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.