CID 24690523

1-butyl-4-isocyanatocyclohexane

Structural Information

Molecular Formula

C₁₁H₁₉NO

SMILES

CCCCC1CCC(CC1)N=C=O

InChI

InChI=1S/C11H19NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h10-11H,2-8H2,1H3

InChIKey

VOTOHOJFCJFEFY-UHFFFAOYSA-N

Compound name

1-butyl-4-isocyanatocyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 181.14667 Da
Monoisotopic Mass: 4.7
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]+	182.153946	142.2
[M+Na]+	204.135888	146.7
[M-H]-	180.139394	146.1
[M+NH4]+	199.180493	162.5
[M+K]+	220.109828	145.3
[M+H-H2O]+	164.143930	135.9
[M+HCOO]-	226.144871	164.9
[M+CH3COO]-	240.160521	186.7
[M+Na-2H]-	202.121336	146.4
[M]+	181.14612142	140.0
[M]-	181.14721858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe