CID 3000943

178870-16-1

Structural Information

Molecular Formula
C16H14N2OS2
SMILES
CC1=C(SC=C1)C(=S)NC2=CC(=C(C=C2)C#N)OCC=C
InChI
InChI=1S/C16H14N2OS2/c1-3-7-19-14-9-13(5-4-12(14)10-17)18-16(20)15-11(2)6-8-21-15/h3-6,8-9H,1,7H2,2H3,(H,18,20)
InChIKey
XGEAISXURPEFEV-UHFFFAOYSA-N
Compound name
N-(4-cyano-3-prop-2-enoxyphenyl)-3-methylthiophene-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.05475 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06203 183.8
[M+Na]+ 337.04397 194.8
[M-H]- 313.04747 190.4
[M+NH4]+ 332.08857 199.5
[M+K]+ 353.01791 187.8
[M+H-H2O]+ 297.05201 170.9
[M+HCOO]- 359.05295 194.7
[M+CH3COO]- 373.06860 215.5
[M+Na-2H]- 335.02942 180.7
[M]+ 314.05420 182.1
[M]- 314.05530 182.1
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.