CID 220641

Ethyl 2-nitrohexanoate

Structural Information

Molecular Formula

C₈H₁₅NO₄

SMILES

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

InChI

InChI=1S/C8H15NO4/c1-3-5-6-7(9(11)12)8(10)13-4-2/h7H,3-6H2,1-2H3

InChIKey

BOMJMFPCSAPKAO-UHFFFAOYSA-N

Compound name

ethyl 2-nitrohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 189.10011 Da
Monoisotopic Mass: 2.3
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]+	190.10739	142.8
[M+Na]+	212.08933	148.4
[M-H]-	188.09283	142.9
[M+NH4]+	207.13393	161.7
[M+K]+	228.06327	145.0
[M+H-H2O]+	172.09737	142.3
[M+HCOO]-	234.09831	166.0
[M+CH3COO]-	248.11396	178.2
[M+Na-2H]-	210.07478	147.2
[M]+	189.09956	144.5
[M]-	189.10066	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe