CID 22160

Brn 4485443

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O₃

SMILES

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

InChI

InChI=1S/C12H13ClN2O3/c1-3-18-12(17)11(8(2)16)15-14-10-6-4-5-9(13)7-10/h4-7,11H,3H2,1-2H3

InChIKey

GMRPNOZSFQVVCC-UHFFFAOYSA-N

Compound name

ethyl 2-[(3-chlorophenyl)diazenyl]-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.06146 Da
Monoisotopic Mass: 3.0
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]+	269.06874	158.1
[M+Na]+	291.05068	165.2
[M-H]-	267.05418	164.4
[M+NH4]+	286.09528	176.1
[M+K]+	307.02462	163.5
[M+H-H2O]+	251.05872	151.7
[M+HCOO]-	313.05966	180.6
[M+CH3COO]-	327.07531	205.0
[M+Na-2H]-	289.03613	161.5
[M]+	268.06091	164.2
[M]-	268.06201	164.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.