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

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]+	299.084876	177.0
[M+Na]+	321.066818	187.7
[M-H]-	297.070324	183.9
[M+NH4]+	316.111423	191.6
[M+K]+	337.040758	182.8
[M+H-H2O]+	281.074860	163.4
[M+HCOO]-	343.075801	192.7
[M+CH3COO]-	357.091451	213.7
[M+Na-2H]-	319.052266	176.1
[M]+	298.07705142	175.9
[M]-	298.07814858	175.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.