CID 71378089

648907-24-8

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

CC(C(=O)C1=CC(=C(C=C1)O)O)N2CCCC2

InChI

InChI=1S/C13H17NO3/c1-9(14-6-2-3-7-14)13(17)10-4-5-11(15)12(16)8-10/h4-5,8-9,15-16H,2-3,6-7H2,1H3

InChIKey

JUUKUKFPMPTCEC-UHFFFAOYSA-N

Compound name

1-(3,4-dihydroxyphenyl)-2-pyrrolidin-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 235.12085 Da
Monoisotopic Mass: 1.9
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]+	236.128126	153.7
[M+Na]+	258.110068	159.1
[M-H]-	234.113574	156.3
[M+NH4]+	253.154673	170.3
[M+K]+	274.084008	156.3
[M+H-H2O]+	218.118110	147.0
[M+HCOO]-	280.119051	170.9
[M+CH3COO]-	294.134701	186.5
[M+Na-2H]-	256.095516	153.2
[M]+	235.12030142	150.3
[M]-	235.12139858	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.