CID 319957

Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

Structural Information

Molecular Formula
C7H9NO2S2
SMILES
COC(=O)C(=C(SC)SC)C#N
InChI
InChI=1S/C7H9NO2S2/c1-10-6(9)5(4-8)7(11-2)12-3/h1-3H3
InChIKey
SJDBEROAEMAOJW-UHFFFAOYSA-N
Compound name
methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

167
Patents

203.00748 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.01476 148.0
[M+Na]+ 225.99670 156.3
[M-H]- 202.00020 149.8
[M+NH4]+ 221.04130 165.9
[M+K]+ 241.97064 155.2
[M+H-H2O]+ 186.00474 136.5
[M+HCOO]- 248.00568 155.3
[M+CH3COO]- 262.02133 195.3
[M+Na-2H]- 223.98215 146.1
[M]+ 203.00693 146.8
[M]- 203.00803 146.8
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