CID 6444728

Dithiadenoxide

Structural Information

Molecular Formula
C17H19NOS2
SMILES
CN(C)CC/C=C\1/C2=C(SC=C2)S(=O)CC3=CC=CC=C31
InChI
InChI=1S/C17H19NOS2/c1-18(2)10-5-8-15-14-7-4-3-6-13(14)12-21(19)17-16(15)9-11-20-17/h3-4,6-9,11H,5,10,12H2,1-2H3/b15-8+
InChIKey
ODOQEUKFOVZYAM-OVCLIPMQSA-N
Compound name
(3E)-N,N-dimethyl-3-(4-oxo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.09082 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09810 171.1
[M+Na]+ 340.08004 180.5
[M+NH4]+ 335.12464 180.2
[M+K]+ 356.05398 172.1
[M-H]- 316.08354 174.7
[M+Na-2H]- 338.06549 174.9
[M]+ 317.09027 174.4
[M]- 317.09137 174.4
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.