CID 85629

1-nitrododecane

Structural Information

Molecular Formula

C₁₂H₂₅NO₂

SMILES

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

InChI

InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3

InChIKey

MQEMKUTWMALMCC-UHFFFAOYSA-N

Compound name

1-nitrododecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 367
Patents: 215.18852 Da
Monoisotopic Mass: 5.9
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]+	216.195796	157.7
[M+Na]+	238.177738	161.8
[M-H]-	214.181244	156.9
[M+NH4]+	233.222343	175.9
[M+K]+	254.151678	156.2
[M+H-H2O]+	198.185780	156.6
[M+HCOO]-	260.186721	180.9
[M+CH3COO]-	274.202371	187.0
[M+Na-2H]-	236.163186	162.0
[M]+	215.18797142	160.3
[M]-	215.18906858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe