CID 3702656

4-octylphenyl isocyanate

Structural Information

Molecular Formula

C₁₅H₂₁NO

SMILES

CCCCCCCCC1=CC=C(C=C1)N=C=O

InChI

InChI=1S/C15H21NO/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)16-13-17/h9-12H,2-8H2,1H3

InChIKey

ZOSTXKYJDXPWKN-UHFFFAOYSA-N

Compound name

1-isocyanato-4-octylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 231.16231 Da
Monoisotopic Mass: 6.5
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]+	232.16959	156.6
[M+Na]+	254.15153	168.7
[M+NH4]+	249.19613	164.6
[M+K]+	270.12547	159.7
[M-H]-	230.15503	159.6
[M+Na-2H]-	252.13698	163.2
[M]+	231.16176	159.1
[M]-	231.16286	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe