CID 345493

5-nitro-2-octanone

Structural Information

Molecular Formula

C₈H₁₅NO₃

SMILES

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

InChI

InChI=1S/C8H15NO3/c1-3-4-8(9(11)12)6-5-7(2)10/h8H,3-6H2,1-2H3

InChIKey

PYDLGEHDOLTNOA-UHFFFAOYSA-N

Compound name

5-nitrooctan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 173.1052 Da
Monoisotopic Mass: 1.3
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]+	174.11248	138.0
[M+Na]+	196.09442	147.7
[M+NH4]+	191.13902	144.8
[M+K]+	212.06836	145.8
[M-H]-	172.09792	137.8
[M+Na-2H]-	194.07987	140.1
[M]+	173.10465	138.9
[M]-	173.10575	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe