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

literature stripe

Patent stripe

patents stripe