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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	318.098096	174.7
[M+Na]+	340.080038	180.2
[M-H]-	316.083544	180.4
[M+NH4]+	335.124643	192.5
[M+K]+	356.053978	178.8
[M+H-H2O]+	300.088080	170.5
[M+HCOO]-	362.089021	184.8
[M+CH3COO]-	376.104671	184.4
[M+Na-2H]-	338.065486	174.0
[M]+	317.09027142	175.0
[M]-	317.09136858	175.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.