CID 462656

Dithiine-3,6-dicarbaldehyde

Structural Information

Molecular Formula

C₆H₄O₂S₂

SMILES

C1=C(SSC(=C1)C=O)C=O

InChI

InChI=1S/C6H4O2S2/c7-3-5-1-2-6(4-8)10-9-5/h1-4H

InChIKey

LKGFORKQYBXVEF-UHFFFAOYSA-N

Compound name

dithiine-3,6-dicarbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 171.96527 Da
Monoisotopic Mass: 0.8
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]+	172.97255	129.2
[M+Na]+	194.95449	138.3
[M-H]-	170.95799	133.1
[M+NH4]+	189.99909	150.1
[M+K]+	210.92843	134.5
[M+H-H2O]+	154.96253	124.0
[M+HCOO]-	216.96347	143.0
[M+CH3COO]-	230.97912	174.9
[M+Na-2H]-	192.93994	131.6
[M]+	171.96472	131.3
[M]-	171.96582	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe