CID 118753314

Chembl3527379

Structural Information

Molecular Formula

C₁₁H₁₇NO₄

SMILES

C1=CC(=C(C(=C1)OCCCO)O)C(CN)O

InChI

InChI=1S/C11H17NO4/c12-7-9(14)8-3-1-4-10(11(8)15)16-6-2-5-13/h1,3-4,9,13-15H,2,5-7,12H2

InChIKey

NKPQLPDLYGBNBS-UHFFFAOYSA-N

Compound name

2-(2-amino-1-hydroxyethyl)-6-(3-hydroxypropoxy)phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 227.11575 Da
Monoisotopic Mass: 0.0
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]+	228.123026	150.8
[M+Na]+	250.104968	156.4
[M-H]-	226.108474	149.8
[M+NH4]+	245.149573	166.4
[M+K]+	266.078908	153.7
[M+H-H2O]+	210.113010	144.7
[M+HCOO]-	272.113951	170.3
[M+CH3COO]-	286.129601	185.8
[M+Na-2H]-	248.090416	152.9
[M]+	227.11520142	149.9
[M]-	227.11629858	149.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.