CID 2769423

4-hexyloxyphenyl isocyanate

Structural Information

Molecular Formula

C₁₃H₁₇NO₂

SMILES

CCCCCCOC1=CC=C(C=C1)N=C=O

InChI

InChI=1S/C13H17NO2/c1-2-3-4-5-10-16-13-8-6-12(7-9-13)14-11-15/h6-9H,2-5,10H2,1H3

InChIKey

XQMJWYWIVNCPKB-UHFFFAOYSA-N

Compound name

1-hexoxy-4-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 219.12593 Da
Monoisotopic Mass: 5.2
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]+	220.133206	149.4
[M+Na]+	242.115148	156.2
[M-H]-	218.118654	154.0
[M+NH4]+	237.159753	168.4
[M+K]+	258.089088	154.0
[M+H-H2O]+	202.123190	142.4
[M+HCOO]-	264.124131	176.0
[M+CH3COO]-	278.139781	193.7
[M+Na-2H]-	240.100596	155.6
[M]+	219.12538142	153.7
[M]-	219.12647858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe