CID 11275250

Nonyl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₉NO

SMILES

CCCCCCCCCN=C=O

InChI

InChI=1S/C10H19NO/c1-2-3-4-5-6-7-8-9-11-10-12/h2-9H2,1H3

InChIKey

DLGUAUVHTOCKTB-UHFFFAOYSA-N

Compound name

1-isocyanatononane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3311
Patents: 169.14667 Da
Monoisotopic Mass: 5.0
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]+	170.153946	140.6
[M+Na]+	192.135888	146.4
[M-H]-	168.139394	141.6
[M+NH4]+	187.180493	161.7
[M+K]+	208.109828	145.4
[M+H-H2O]+	152.143930	134.9
[M+HCOO]-	214.144871	166.3
[M+CH3COO]-	228.160521	186.4
[M+Na-2H]-	190.121336	146.4
[M]+	169.14612142	144.6
[M]-	169.14721858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe