CID 21615

5462-33-9

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₃

SMILES

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

InChI

InChI=1S/C12H14N2O3/c1-3-17-12(16)11(9(2)15)14-13-10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3

InChIKey

YBKOBYPTHJKDFK-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-2-phenyldiazenylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 24
Patents: 234.10045 Da
Monoisotopic Mass: 2.4
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]+	235.107726	152.2
[M+Na]+	257.089668	157.4
[M-H]-	233.093174	158.2
[M+NH4]+	252.134273	170.2
[M+K]+	273.063608	157.8
[M+H-H2O]+	217.097710	144.5
[M+HCOO]-	279.098651	179.1
[M+CH3COO]-	293.114301	200.1
[M+Na-2H]-	255.075116	156.7
[M]+	234.09990142	155.6
[M]-	234.10099858	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe