CID 390311

Nsc687603

Structural Information

Molecular Formula
C13H14N2OS2
SMILES
CC1=CC=C(C=C1)NC(=O)C(=C(SC)SC)C#N
InChI
InChI=1S/C13H14N2OS2/c1-9-4-6-10(7-5-9)15-12(16)11(8-14)13(17-2)18-3/h4-7H,1-3H3,(H,15,16)
InChIKey
WHADIQMYTXIDJB-UHFFFAOYSA-N
Compound name
2-cyano-N-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.05475 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06203 171.8
[M+Na]+ 301.04397 179.5
[M-H]- 277.04747 175.2
[M+NH4]+ 296.08857 186.6
[M+K]+ 317.01791 175.2
[M+H-H2O]+ 261.05201 158.9
[M+HCOO]- 323.05295 179.3
[M+CH3COO]- 337.06860 210.5
[M+Na-2H]- 299.02942 169.2
[M]+ 278.05420 168.5
[M]- 278.05530 168.5
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.