CID 3007417

108664-44-4

Structural Information

Molecular Formula

C₁₃H₁₁NO₂S

SMILES

C=C(CN1C=CC=CC1=O)C(=O)C2=CSC=C2

InChI

InChI=1S/C13H11NO2S/c1-10(13(16)11-5-7-17-9-11)8-14-6-3-2-4-12(14)15/h2-7,9H,1,8H2

InChIKey

ZNYZORVWVBVFEA-UHFFFAOYSA-N

Compound name

1-[2-(thiophene-3-carbonyl)prop-2-enyl]pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.05106 Da
Monoisotopic Mass: 1.8
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]+	246.05834	154.0
[M+Na]+	268.04028	162.7
[M-H]-	244.04378	160.1
[M+NH4]+	263.08488	172.2
[M+K]+	284.01422	158.5
[M+H-H2O]+	228.04832	147.1
[M+HCOO]-	290.04926	172.2
[M+CH3COO]-	304.06491	189.7
[M+Na-2H]-	266.02573	153.9
[M]+	245.05051	156.4
[M]-	245.05161	156.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.