CID 85550

4-(1,3-dioxobutyl)morpholine

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

CC(=O)CC(=O)N1CCOCC1

InChI

InChI=1S/C8H13NO3/c1-7(10)6-8(11)9-2-4-12-5-3-9/h2-6H2,1H3

InChIKey

RKPILPRSNWEZJV-UHFFFAOYSA-N

Compound name

1-morpholin-4-ylbutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 254
Patents: 171.08954 Da
Monoisotopic Mass: -0.8
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]+	172.096816	136.6
[M+Na]+	194.078758	141.4
[M-H]-	170.082264	138.5
[M+NH4]+	189.123363	153.8
[M+K]+	210.052698	142.6
[M+H-H2O]+	154.086800	130.0
[M+HCOO]-	216.087741	154.0
[M+CH3COO]-	230.103391	177.4
[M+Na-2H]-	192.064206	140.9
[M]+	171.08899142	134.5
[M]-	171.09008858	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe