CID 2747745

Ethyl 3,3-bis(methylthio)-2-cyanoacrylate

Structural Information

Molecular Formula
C8H11NO2S2
SMILES
CCOC(=O)C(=C(SC)SC)C#N
InChI
InChI=1S/C8H11NO2S2/c1-4-11-7(10)6(5-9)8(12-2)13-3/h4H2,1-3H3
InChIKey
POABRARINOCORV-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

225
Patents

217.02312 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.03040 151.7
[M+Na]+ 240.01234 159.6
[M-H]- 216.01584 153.3
[M+NH4]+ 235.05694 169.1
[M+K]+ 255.98628 158.3
[M+H-H2O]+ 200.02038 140.0
[M+HCOO]- 262.02132 158.7
[M+CH3COO]- 276.03697 198.0
[M+Na-2H]- 237.99779 149.4
[M]+ 217.02257 150.8
[M]- 217.02367 150.8
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.