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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.01476 142.0
[M+Na]+ 237.99670 151.8
[M-H]- 214.00020 145.2
[M+NH4]+ 233.04130 163.4
[M+K]+ 253.97064 148.1
[M+H-H2O]+ 198.00474 137.6
[M+HCOO]- 260.00568 152.1
[M+CH3COO]- 274.02133 183.9
[M+Na-2H]- 235.98215 141.6
[M]+ 215.00693 143.8
[M]- 215.00803 143.8
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.