CID 390324

Nsc687616

Structural Information

Molecular Formula
C13H14N2O2S2
SMILES
COC1=CC=CC=C1NC(=O)C(=C(SC)SC)C#N
InChI
InChI=1S/C13H14N2O2S2/c1-17-11-7-5-4-6-10(11)15-12(16)9(8-14)13(18-2)19-3/h4-7H,1-3H3,(H,15,16)
InChIKey
IGVHJMKSIYUYAS-UHFFFAOYSA-N
Compound name
2-cyano-N-(2-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.04968 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.05696 174.6
[M+Na]+ 317.03890 182.1
[M-H]- 293.04240 177.9
[M+NH4]+ 312.08350 188.7
[M+K]+ 333.01284 178.2
[M+H-H2O]+ 277.04694 161.5
[M+HCOO]- 339.04788 182.3
[M+CH3COO]- 353.06353 212.2
[M+Na-2H]- 315.02435 172.2
[M]+ 294.04913 172.5
[M]- 294.05023 172.5
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.