CID 92178445

(r)-(-)-2-nonyl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₉NO

SMILES

CCCCCCC[C@@H](C)N=C=O

InChI

InChI=1S/C10H19NO/c1-3-4-5-6-7-8-10(2)11-9-12/h10H,3-8H2,1-2H3/t10-/m1/s1

InChIKey

BHXMYHDVDLZHAG-SNVBAGLBSA-N

Compound name

(2R)-2-isocyanatononane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 169.14667 Da
Monoisotopic Mass: 4.8
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]+	170.153946	141.4
[M+Na]+	192.135888	147.0
[M-H]-	168.139394	142.6
[M+NH4]+	187.180493	162.5
[M+K]+	208.109828	146.4
[M+H-H2O]+	152.143930	135.8
[M+HCOO]-	214.144871	166.1
[M+CH3COO]-	228.160521	187.2
[M+Na-2H]-	190.121336	145.9
[M]+	169.14612142	144.7
[M]-	169.14721858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe