CID 88627

Nonyl nitrate

Structural Information

Molecular Formula

C₉H₁₉NO₃

SMILES

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

InChI

InChI=1S/C9H19NO3/c1-2-3-4-5-6-7-8-9-13-10(11)12/h2-9H2,1H3

InChIKey

CMNNRVWVNGXINV-UHFFFAOYSA-N

Compound name

nonyl nitrate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 448
Patents: 189.13649 Da
Monoisotopic Mass: 4.5
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]+	190.143766	146.3
[M+Na]+	212.125708	151.6
[M-H]-	188.129214	146.1
[M+NH4]+	207.170313	165.4
[M+K]+	228.099648	147.2
[M+H-H2O]+	172.133750	145.6
[M+HCOO]-	234.134691	170.7
[M+CH3COO]-	248.150341	179.7
[M+Na-2H]-	210.111156	152.4
[M]+	189.13594142	149.2
[M]-	189.13703858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe