CID 14130

Bucetin

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CCOC1=CC=C(C=C1)NC(=O)CC(C)O

InChI

InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)

InChIKey

LIAWQASKBFCRNR-UHFFFAOYSA-N

Compound name

N-(4-ethoxyphenyl)-3-hydroxybutanamide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 16
References: 2165
Patents: 223.12085 Da
Monoisotopic Mass: 1.8
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]+	224.12813	151.1
[M+Na]+	246.11007	156.5
[M-H]-	222.11357	153.2
[M+NH4]+	241.15467	168.4
[M+K]+	262.08401	155.0
[M+H-H2O]+	206.11811	144.7
[M+HCOO]-	268.11905	173.1
[M+CH3COO]-	282.13470	190.1
[M+Na-2H]-	244.09552	154.3
[M]+	223.12030	152.1
[M]-	223.12140	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe