CID 3709577

Ethyl 2-nitrobutyrate

Structural Information

Molecular Formula

C₆H₁₁NO₄

SMILES

CCC(C(=O)OCC)[N+](=O)[O-]

InChI

InChI=1S/C6H11NO4/c1-3-5(7(9)10)6(8)11-4-2/h5H,3-4H2,1-2H3

InChIKey

IENPWWUIYXMCJY-UHFFFAOYSA-N

Compound name

ethyl 2-nitrobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 161.0688 Da
Monoisotopic Mass: 1.4
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]+	162.07608	133.0
[M+Na]+	184.05802	139.4
[M-H]-	160.06152	133.4
[M+NH4]+	179.10262	153.0
[M+K]+	200.03196	136.5
[M+H-H2O]+	144.06606	132.9
[M+HCOO]-	206.06700	156.9
[M+CH3COO]-	220.08265	172.1
[M+Na-2H]-	182.04347	138.4
[M]+	161.06825	134.0
[M]-	161.06935	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe