CID 2802101

Diethyl 2,2'-(1,3-dithietane-2,4-diylidene)bis(cyanoacetate)

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 180.5
[M+Na]+ 332.99742 186.0
[M-H]- 309.00092 184.8
[M+NH4]+ 328.04202 186.1
[M+K]+ 348.97136 189.6
[M+H-H2O]+ 293.00546 160.9
[M+HCOO]- 355.00640 183.0
[M+CH3COO]- 369.02205 227.3
[M+Na-2H]- 330.98287 175.8
[M]+ 310.00765 181.8
[M]- 310.00875 181.8
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.