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]+ 247.107726 154.4
[M+Na]+ 269.089668 160.2
[M-H]- 245.093174 160.7
[M+NH4]+ 264.134273 172.1
[M+K]+ 285.063608 160.3
[M+H-H2O]+ 229.097710 147.0
[M+HCOO]- 291.098651 180.2
[M+CH3COO]- 305.114301 205.1
[M+Na-2H]- 267.075116 156.6
[M]+ 246.09990142 157.3
[M]- 246.10099858 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.