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 174.7
[M+Na]+ 340.08004 180.2
[M-H]- 316.08354 180.4
[M+NH4]+ 335.12464 192.5
[M+K]+ 356.05398 178.8
[M+H-H2O]+ 300.08808 170.5
[M+HCOO]- 362.08902 184.8
[M+CH3COO]- 376.10467 184.4
[M+Na-2H]- 338.06549 174.0
[M]+ 317.09027 175.0
[M]- 317.09137 175.0
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.