CID 199278

3-((p-acetylphenyl)azo)-2,4-pentanedione

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC(=O)C1=CC=C(C=C1)N=NC(C(=O)C)C(=O)C
InChI
InChI=1S/C13H14N2O3/c1-8(16)11-4-6-12(7-5-11)14-15-13(9(2)17)10(3)18/h4-7,13H,1-3H3
InChIKey
ATEFKWMTRLZTPR-UHFFFAOYSA-N
Compound name
3-[(4-acetylphenyl)diazenyl]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 154.4
[M+Na]+ 269.08967 160.2
[M-H]- 245.09317 160.7
[M+NH4]+ 264.13427 172.1
[M+K]+ 285.06361 160.3
[M+H-H2O]+ 229.09771 147.0
[M+HCOO]- 291.09865 180.2
[M+CH3COO]- 305.11430 205.1
[M+Na-2H]- 267.07512 156.6
[M]+ 246.09990 157.3
[M]- 246.10100 157.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.