CID 92004

1,1-dipropylbutyl isocyanate

Structural Information

Molecular Formula

C₁₁H₂₁NO

SMILES

CCCC(CCC)(CCC)N=C=O

InChI

InChI=1S/C11H21NO/c1-4-7-11(8-5-2,9-6-3)12-10-13/h4-9H2,1-3H3

InChIKey

GXJWKOQDAJVDKL-UHFFFAOYSA-N

Compound name

4-isocyanato-4-propylheptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 183.16231 Da
Monoisotopic Mass: 4.6
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]+	184.169586	145.4
[M+Na]+	206.151528	151.3
[M-H]-	182.155034	146.6
[M+NH4]+	201.196133	166.1
[M+K]+	222.125468	150.3
[M+H-H2O]+	166.159570	140.2
[M+HCOO]-	228.160511	169.2
[M+CH3COO]-	242.176161	189.7
[M+Na-2H]-	204.136976	151.3
[M]+	183.16176142	149.2
[M]-	183.16285858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe