CID 2802101

22624-54-0

Structural Information

Molecular Formula
C12H10N2O4S2
SMILES
CCOC(=O)C(=C1SC(=C(C#N)C(=O)OCC)S1)C#N
InChI
InChI=1S/C12H10N2O4S2/c1-3-17-9(15)7(5-13)11-19-12(20-11)8(6-14)10(16)18-4-2/h3-4H2,1-2H3
InChIKey
SLORFIRBIOJAPR-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-2-[4-(1-cyano-2-ethoxy-2-oxoethylidene)-1,3-dithietan-2-ylidene]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

310.0082 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01548 169.3
[M+Na]+ 332.99742 172.1
[M+NH4]+ 328.04202 166.2
[M+K]+ 348.97136 164.2
[M-H]- 309.00092 156.6
[M+Na-2H]- 330.98287 165.3
[M]+ 310.00765 164.5
[M]- 310.00875 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.