CID 201468

4-(3-benzoylpropionyl)morpholine

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

C1COCCN1C(=O)CCC(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H17NO3/c16-13(12-4-2-1-3-5-12)6-7-14(17)15-8-10-18-11-9-15/h1-5H,6-11H2

InChIKey

NKHOEIIMKOSLOM-UHFFFAOYSA-N

Compound name

1-morpholin-4-yl-4-phenylbutane-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.12085 Da
Monoisotopic Mass: 0.9
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]+	248.12813	156.8
[M+Na]+	270.11007	160.3
[M-H]-	246.11357	161.4
[M+NH4]+	265.15467	170.3
[M+K]+	286.08401	159.3
[M+H-H2O]+	230.11811	148.2
[M+HCOO]-	292.11905	173.7
[M+CH3COO]-	306.13470	191.3
[M+Na-2H]-	268.09552	160.3
[M]+	247.12030	154.2
[M]-	247.12140	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe