CID 5279476

Chembl191661

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)NCCO

InChI

InChI=1S/C24H21BrN2O4/c25-20-8-4-5-9-22(20)31-19-12-10-17(11-13-19)16-21(24(30)26-14-15-28)27-23(29)18-6-2-1-3-7-18/h1-13,16,28H,14-15H2,(H,26,30)(H,27,29)/b21-16-

InChIKey

GBJZUIXTVHKQFX-PGMHBOJBSA-N

Compound name

N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 6
Patents: 480.06848 Da
Monoisotopic Mass: 4.2
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]+	481.07576	205.9
[M+Na]+	503.05770	210.2
[M-H]-	479.06120	214.9
[M+NH4]+	498.10230	214.7
[M+K]+	519.03164	197.7
[M+H-H2O]+	463.06574	201.1
[M+HCOO]-	525.06668	223.9
[M+CH3COO]-	539.08233	231.6
[M+Na-2H]-	501.04315	207.3
[M]+	480.06793	222.7
[M]-	480.06903	222.7

Literature stripe

Patent stripe