CID 3001553

165549-99-5

Structural Information

Molecular Formula
C14H16N2O2S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)C#N)OCC=C
InChI
InChI=1S/C14H16N2O2S/c1-4-7-17-13-8-12(6-5-11(13)9-15)16-14(19)18-10(2)3/h4-6,8,10H,1,7H2,2-3H3,(H,16,19)
InChIKey
GSFVJZVILJEWFI-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.09326 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10054 168.9
[M+Na]+ 299.08248 177.3
[M-H]- 275.08598 172.5
[M+NH4]+ 294.12708 183.9
[M+K]+ 315.05642 173.8
[M+H-H2O]+ 259.09052 155.8
[M+HCOO]- 321.09146 182.9
[M+CH3COO]- 335.10711 211.3
[M+Na-2H]- 297.06793 168.0
[M]+ 276.09271 167.3
[M]- 276.09381 167.3
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.