CID 209787

20381-07-1

Structural Information

Molecular Formula

C₁₃H₁₆ClNO₃

SMILES

C1=CC(=CC=C1C(=O)CCC(=O)NCCCO)Cl

InChI

InChI=1S/C13H16ClNO3/c14-11-4-2-10(3-5-11)12(17)6-7-13(18)15-8-1-9-16/h2-5,16H,1,6-9H2,(H,15,18)

InChIKey

PGUDNIYVFKIZJQ-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-N-(3-hydroxypropyl)-4-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 269.08188 Da
Monoisotopic Mass: 1.1
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]+	270.089156	159.9
[M+Na]+	292.071098	166.0
[M-H]-	268.074604	161.7
[M+NH4]+	287.115703	176.1
[M+K]+	308.045038	161.6
[M+H-H2O]+	252.079140	154.3
[M+HCOO]-	314.080081	177.3
[M+CH3COO]-	328.095731	196.0
[M+Na-2H]-	290.056546	162.2
[M]+	269.08133142	162.7
[M]-	269.08242858	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe