CID 458815

Beta-oxoglutaranilide

Structural Information

Molecular Formula

C₁₇H₁₆N₂O₃

SMILES

C1=CC=C(C=C1)NC(=O)CC(=O)CC(=O)NC2=CC=CC=C2

InChI

InChI=1S/C17H16N2O3/c20-15(11-16(21)18-13-7-3-1-4-8-13)12-17(22)19-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,21)(H,19,22)

InChIKey

AESIZHIFMSVOSV-UHFFFAOYSA-N

Compound name

3-oxo-N,N'-diphenylpentanediamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 296.1161 Da
Monoisotopic Mass: 2.5
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]+	297.12338	168.7
[M+Na]+	319.10532	172.1
[M-H]-	295.10882	174.6
[M+NH4]+	314.14992	182.2
[M+K]+	335.07926	169.0
[M+H-H2O]+	279.11336	159.9
[M+HCOO]-	341.11430	192.3
[M+CH3COO]-	355.12995	206.0
[M+Na-2H]-	317.09077	172.4
[M]+	296.11555	167.5
[M]-	296.11665	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe