CID 46861776

Chembl1163455

Structural Information

Molecular Formula

C₁₆H₁₅NO₄

SMILES

COC1=CC=C(C=C1)NC(=O)/C=C/C2=CC(=C(C=C2)O)O

InChI

InChI=1S/C16H15NO4/c1-21-13-6-4-12(5-7-13)17-16(20)9-3-11-2-8-14(18)15(19)10-11/h2-10,18-19H,1H3,(H,17,20)/b9-3+

InChIKey

MGXQKQSEWXXTPE-YCRREMRBSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 285.1001 Da
Monoisotopic Mass: 2.3
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]+	286.10738	165.9
[M+Na]+	308.08932	178.0
[M+NH4]+	303.13392	172.0
[M+K]+	324.06326	172.1
[M-H]-	284.09282	168.6
[M+Na-2H]-	306.07477	172.4
[M]+	285.09955	168.1
[M]-	285.10065	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe