CID 3000891

178870-14-9

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)C#N)OCC=C
InChI
InChI=1S/C16H14N2O2S/c1-3-7-20-15-9-13(5-4-12(15)10-17)18-16(21)14-6-8-19-11(14)2/h3-6,8-9H,1,7H2,2H3,(H,18,21)
InChIKey
KOQGQUDOWMNMEU-UHFFFAOYSA-N
Compound name
N-(4-cyano-3-prop-2-enoxyphenyl)-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.0776 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08488 177.0
[M+Na]+ 321.06682 187.7
[M-H]- 297.07032 183.9
[M+NH4]+ 316.11142 191.6
[M+K]+ 337.04076 182.8
[M+H-H2O]+ 281.07486 163.4
[M+HCOO]- 343.07580 192.7
[M+CH3COO]- 357.09145 213.7
[M+Na-2H]- 319.05227 176.1
[M]+ 298.07705 175.9
[M]- 298.07815 175.9
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.