CID 136451

1-nitrooctane

Structural Information

Molecular Formula

C₈H₁₇NO₂

SMILES

CCCCCCCC[N+](=O)[O-]

InChI

InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3

InChIKey

KLGHUFNKRIWCDQ-UHFFFAOYSA-N

Compound name

1-nitrooctane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 604
Patents: 159.12593 Da
Monoisotopic Mass: 3.8
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]+	160.133206	138.5
[M+Na]+	182.115148	144.3
[M-H]-	158.118654	138.5
[M+NH4]+	177.159753	158.9
[M+K]+	198.089088	139.8
[M+H-H2O]+	142.123190	138.2
[M+HCOO]-	204.124131	163.0
[M+CH3COO]-	218.139781	174.8
[M+Na-2H]-	180.100596	145.0
[M]+	159.12538142	139.6
[M]-	159.12647858	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe