CID 383148

Nsc671189

Structural Information

Molecular Formula

C₁₇H₁₉NO₃

SMILES

C1=CC=C(C=C1)CCC(=O)NCCC2=CC(=C(C=C2)O)O

InChI

InChI=1S/C17H19NO3/c19-15-8-6-14(12-16(15)20)10-11-18-17(21)9-7-13-4-2-1-3-5-13/h1-6,8,12,19-20H,7,9-11H2,(H,18,21)

InChIKey

AQTKQQPTLASVMQ-UHFFFAOYSA-N

Compound name

N-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 285.1365 Da
Monoisotopic Mass: 2.5
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]+	286.14378	166.7
[M+Na]+	308.12572	171.9
[M-H]-	284.12922	170.5
[M+NH4]+	303.17032	180.6
[M+K]+	324.09966	167.3
[M+H-H2O]+	268.13376	158.9
[M+HCOO]-	330.13470	187.9
[M+CH3COO]-	344.15035	198.9
[M+Na-2H]-	306.11117	170.0
[M]+	285.13595	166.1
[M]-	285.13705	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe