CID 11769302

3750-83-2

Structural Information

Molecular Formula

C₈H₁₅NO₄

SMILES

CCC(C(CC)OC(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C8H15NO4/c1-4-7(9(11)12)8(5-2)13-6(3)10/h7-8H,4-5H2,1-3H3

InChIKey

LWKNKHVVZLDUEM-UHFFFAOYSA-N

Compound name

4-nitrohexan-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 189.10011 Da
Monoisotopic Mass: 1.8
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	140.7
[M+Na]+	212.08933	149.6
[M+NH4]+	207.13393	146.8
[M+K]+	228.06327	149.1
[M-H]-	188.09283	139.7
[M+Na-2H]-	210.07478	142.0
[M]+	189.09956	141.2
[M]-	189.10066	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe