CID 91785

3-phenylazoacetylacetone

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C11H12N2O2/c1-8(14)11(9(2)15)13-12-10-6-4-3-5-7-10/h3-7,11H,1-2H3

InChIKey

KZPRCESDIPAEAE-UHFFFAOYSA-N

Compound name

3-phenyldiazenylpentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 54
Patents: 204.08987 Da
Monoisotopic Mass: 1.8
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]+	205.09715	144.4
[M+Na]+	227.07909	150.1
[M-H]-	203.08259	150.6
[M+NH4]+	222.12369	163.7
[M+K]+	243.05303	150.1
[M+H-H2O]+	187.08713	137.1
[M+HCOO]-	249.08807	171.4
[M+CH3COO]-	263.10372	195.7
[M+Na-2H]-	225.06454	149.4
[M]+	204.08932	146.1
[M]-	204.09042	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe