CID 3017354

2-ethylhexyl isocyanatocarbonate

Structural Information

Molecular Formula

C₁₀H₁₇NO₄

SMILES

CCCCC(CC)COC(=O)ON=C=O

InChI

InChI=1S/C10H17NO4/c1-3-5-6-9(4-2)7-14-10(13)15-11-8-12/h9H,3-7H2,1-2H3

InChIKey

ZVKNHRRUOLQYPL-UHFFFAOYSA-N

Compound name

2-ethylhexyl isocyanato carbonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 215.11575 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]+	216.123026	148.9
[M+Na]+	238.104968	154.6
[M-H]-	214.108474	150.1
[M+NH4]+	233.149573	168.0
[M+K]+	254.078908	155.2
[M+H-H2O]+	198.113010	142.8
[M+HCOO]-	260.113951	173.6
[M+CH3COO]-	274.129601	191.7
[M+Na-2H]-	236.090416	152.3
[M]+	215.11520142	155.1
[M]-	215.11629858	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.