CID 36826

34419-09-5

Structural Information

Molecular Formula
C12H18N2O2S2
SMILES
CCN(CC)CCN1C(=O)C2=C(C1=O)SCCS2
InChI
InChI=1S/C12H18N2O2S2/c1-3-13(4-2)5-6-14-11(15)9-10(12(14)16)18-8-7-17-9/h3-8H2,1-2H3
InChIKey
WBWKJUVLWCTQAW-UHFFFAOYSA-N
Compound name
6-[2-(diethylamino)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

286.08096 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08824 162.5
[M+Na]+ 309.07018 169.4
[M-H]- 285.07368 166.0
[M+NH4]+ 304.11478 181.1
[M+K]+ 325.04412 166.0
[M+H-H2O]+ 269.07822 156.6
[M+HCOO]- 331.07916 172.4
[M+CH3COO]- 345.09481 203.7
[M+Na-2H]- 307.05563 160.5
[M]+ 286.08041 165.9
[M]- 286.08151 165.9
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.