CID 11622746

Chembl5419457

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

C1COC(=O)[C@H]1NC(=O)/C=C/C2=CC=CC=C2

InChI

InChI=1S/C13H13NO3/c15-12(14-11-8-9-17-13(11)16)7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,14,15)/b7-6+/t11-/m0/s1

InChIKey

HUQWBIATWQKFAF-MLRMMBSGSA-N

Compound name

(E)-N-[(3S)-2-oxooxolan-3-yl]-3-phenylprop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 231.08954 Da
Monoisotopic Mass: 1.7
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]+	232.09682	151.4
[M+Na]+	254.07876	157.0
[M-H]-	230.08226	158.3
[M+NH4]+	249.12336	169.0
[M+K]+	270.05270	155.0
[M+H-H2O]+	214.08680	144.6
[M+HCOO]-	276.08774	174.3
[M+CH3COO]-	290.10339	188.8
[M+Na-2H]-	252.06421	154.9
[M]+	231.08899	149.7
[M]-	231.09009	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe