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]+ 311.015476 180.5
[M+Na]+ 332.997418 186.0
[M-H]- 309.000924 184.8
[M+NH4]+ 328.042023 186.1
[M+K]+ 348.971358 189.6
[M+H-H2O]+ 293.005460 160.9
[M+HCOO]- 355.006401 183.0
[M+CH3COO]- 369.022051 227.3
[M+Na-2H]- 330.982866 175.8
[M]+ 310.00765142 181.8
[M]- 310.00874858 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.