CID 538206

2009-97-4

Structural Information

Molecular Formula

C₆H₈N₂O₃

SMILES

CCOC(=O)C(=[N+]=[N-])C(=O)C

InChI

InChI=1S/C6H8N2O3/c1-3-11-6(10)5(8-7)4(2)9/h3H2,1-2H3

InChIKey

JWTPSIXYXYNAOU-UHFFFAOYSA-N

Compound name

ethyl 2-diazo-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 156.0535 Da
Monoisotopic Mass: 0.6
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]+	157.060776	131.0
[M+Na]+	179.042718	137.5
[M-H]-	155.046224	132.9
[M+NH4]+	174.087323	151.5
[M+K]+	195.016658	133.8
[M+H-H2O]+	139.050760	130.5
[M+HCOO]-	201.051701	157.4
[M+CH3COO]-	215.067351	174.8
[M+Na-2H]-	177.028166	137.0
[M]+	156.05295142	129.9
[M]-	156.05404858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe