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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11828 162.1
[M+Na]+ 299.10022 167.4
[M-H]- 275.10372 168.2
[M+NH4]+ 294.14482 178.5
[M+K]+ 315.07416 167.9
[M+H-H2O]+ 259.10826 154.3
[M+HCOO]- 321.10920 187.8
[M+CH3COO]- 335.12485 209.5
[M+Na-2H]- 297.08567 163.8
[M]+ 276.11045 166.7
[M]- 276.11155 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.