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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.100536	168.9
[M+Na]+	299.082478	177.3
[M-H]-	275.085984	172.5
[M+NH4]+	294.127083	183.9
[M+K]+	315.056418	173.8
[M+H-H2O]+	259.090520	155.8
[M+HCOO]-	321.091461	182.9
[M+CH3COO]-	335.107111	211.3
[M+Na-2H]-	297.067926	168.0
[M]+	276.09271142	167.3
[M]-	276.09380858	167.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.