CID 7464118

Refchem:905803

Structural Information

Molecular Formula

C₁₇H₁₇NO₃

SMILES

CCC1=CC=C(O1)/C=C/C(=O)NC2=CC=C(C=C2)C(=O)C

InChI

InChI=1S/C17H17NO3/c1-3-15-8-9-16(21-15)10-11-17(20)18-14-6-4-13(5-7-14)12(2)19/h4-11H,3H2,1-2H3,(H,18,20)/b11-10+

InChIKey

SPTWXRJNCFIDRQ-ZHACJKMWSA-N

Compound name

(E)-N-(4-acetylphenyl)-3-(5-ethylfuran-2-yl)prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 164
Patents: 283.12085 Da
Monoisotopic Mass: 2.8
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]+	284.128126	167.7
[M+Na]+	306.110068	174.2
[M-H]-	282.113574	175.2
[M+NH4]+	301.154673	183.6
[M+K]+	322.084008	171.6
[M+H-H2O]+	266.118110	160.5
[M+HCOO]-	328.119051	191.2
[M+CH3COO]-	342.134701	202.3
[M+Na-2H]-	304.095516	169.0
[M]+	283.12030142	170.1
[M]-	283.12139858	170.1

Literature stripe

literature stripe

Patent stripe

patents stripe