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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	218.030396	151.7
[M+Na]+	240.012338	159.6
[M-H]-	216.015844	153.3
[M+NH4]+	235.056943	169.1
[M+K]+	255.986278	158.3
[M+H-H2O]+	200.020380	140.0
[M+HCOO]-	262.021321	158.7
[M+CH3COO]-	276.036971	198.0
[M+Na-2H]-	237.997786	149.4
[M]+	217.02257142	150.8
[M]-	217.02366858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe