CID 390305

Nsc687597

Structural Information

Molecular Formula
C12H11ClN2OS2
SMILES
CSC(=C(C#N)C(=O)NC1=CC(=CC=C1)Cl)SC
InChI
InChI=1S/C12H11ClN2OS2/c1-17-12(18-2)10(7-14)11(16)15-9-5-3-4-8(13)6-9/h3-6H,1-2H3,(H,15,16)
InChIKey
ASDQIARSXUCZAT-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-2-cyano-3,3-bis(methylsulfanyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.00012 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.00740 172.6
[M+Na]+ 320.98934 181.5
[M-H]- 296.99284 176.5
[M+NH4]+ 316.03394 187.6
[M+K]+ 336.96328 175.8
[M+H-H2O]+ 280.99738 161.2
[M+HCOO]- 342.99832 176.7
[M+CH3COO]- 357.01397 211.0
[M+Na-2H]- 318.97479 170.3
[M]+ 297.99957 170.8
[M]- 298.00067 170.8
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

No patent data available for this compound.