CID 22159

5869-58-9

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₃

SMILES

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

InChI

InChI=1S/C13H16N2O3/c1-4-18-13(17)12(10(3)16)15-14-11-7-5-9(2)6-8-11/h5-8,12H,4H2,1-3H3

InChIKey

BBBCJFWZAQMHLR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 248.11609 Da
Monoisotopic Mass: 2.7
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]+	249.12337	156.2
[M+Na]+	271.10531	162.0
[M-H]-	247.10881	162.4
[M+NH4]+	266.14991	174.1
[M+K]+	287.07925	162.2
[M+H-H2O]+	231.11335	148.6
[M+HCOO]-	293.11429	182.8
[M+CH3COO]-	307.12994	204.3
[M+Na-2H]-	269.09076	159.5
[M]+	248.11554	160.4
[M]-	248.11664	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe