CID 98645

13733-33-0

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₄

SMILES

CC(=O)CC(=O)NC1=CC(=CC=C1)NC(=O)CC(=O)C

InChI

InChI=1S/C14H16N2O4/c1-9(17)6-13(19)15-11-4-3-5-12(8-11)16-14(20)7-10(2)18/h3-5,8H,6-7H2,1-2H3,(H,15,19)(H,16,20)

InChIKey

MSAABPAPRGCKNY-UHFFFAOYSA-N

Compound name

3-oxo-N-[3-(3-oxobutanoylamino)phenyl]butanamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 21
Patents: 276.111 Da
Monoisotopic Mass: 1.3
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]+	277.118276	163.1
[M+Na]+	299.100218	167.5
[M-H]-	275.103724	166.4
[M+NH4]+	294.144823	178.1
[M+K]+	315.074158	166.3
[M+H-H2O]+	259.108260	155.8
[M+HCOO]-	321.109201	185.7
[M+CH3COO]-	335.124851	204.7
[M+Na-2H]-	297.085666	163.7
[M]+	276.11045142	163.9
[M]-	276.11154858	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe