CID 36824

Brn 1076269

Structural Information

Molecular Formula

C₈H₉NO₂S₂

SMILES

CCN1C(=O)C2=C(C1=O)SCCS2

InChI

InChI=1S/C8H9NO2S2/c1-2-9-7(10)5-6(8(9)11)13-4-3-12-5/h2-4H2,1H3

InChIKey

VLAVGRGOGTVXPO-UHFFFAOYSA-N

Compound name

6-ethyl-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 215.00748 Da
Monoisotopic Mass: 1.1
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]+	216.014756	142.0
[M+Na]+	237.996698	151.8
[M-H]-	214.000204	145.2
[M+NH4]+	233.041303	163.4
[M+K]+	253.970638	148.1
[M+H-H2O]+	198.004740	137.6
[M+HCOO]-	260.005681	152.1
[M+CH3COO]-	274.021331	183.9
[M+Na-2H]-	235.982146	141.6
[M]+	215.00693142	143.8
[M]-	215.00802858	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.