CID 12589

1-nitrohexane

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

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

InChI

InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3

InChIKey

FEYJIFXFOHFGCC-UHFFFAOYSA-N

Compound name

1-nitrohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 1248
Patents: 131.09464 Da
Monoisotopic Mass: 2.7
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]+	132.101916	128.8
[M+Na]+	154.083858	135.4
[M-H]-	130.087364	129.2
[M+NH4]+	149.128463	150.3
[M+K]+	170.057798	131.5
[M+H-H2O]+	114.091900	129.0
[M+HCOO]-	176.092841	154.0
[M+CH3COO]-	190.108491	168.6
[M+Na-2H]-	152.069306	136.4
[M]+	131.09409142	129.2
[M]-	131.09518858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe