CID 19449

2-((p-acetylphenyl)azo)acetoacetic acid ethyl ester

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₄

SMILES

CCOC(=O)C(C(=O)C)N=NC1=CC=C(C=C1)C(=O)C

InChI

InChI=1S/C14H16N2O4/c1-4-20-14(19)13(10(3)18)16-15-12-7-5-11(6-8-12)9(2)17/h5-8,13H,4H2,1-3H3

InChIKey

TXRYORLUIGDKCX-UHFFFAOYSA-N

Compound name

ethyl 2-[(4-acetylphenyl)diazenyl]-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.111 Da
Monoisotopic Mass: 2.1
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]+	277.118276	162.1
[M+Na]+	299.100218	167.4
[M-H]-	275.103724	168.2
[M+NH4]+	294.144823	178.5
[M+K]+	315.074158	167.9
[M+H-H2O]+	259.108260	154.3
[M+HCOO]-	321.109201	187.8
[M+CH3COO]-	335.124851	209.5
[M+Na-2H]-	297.085666	163.8
[M]+	276.11045142	166.7
[M]-	276.11154858	166.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.