CID 2769629

28439-86-3

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

CCCCOC1=CC=C(C=C1)N=C=O

InChI

InChI=1S/C11H13NO2/c1-2-3-8-14-11-6-4-10(5-7-11)12-9-13/h4-7H,2-3,8H2,1H3

InChIKey

ASFIDVOMDQBCNP-UHFFFAOYSA-N

Compound name

1-butoxy-4-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 309
Patents: 191.09464 Da
Monoisotopic Mass: 4.1
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]+	192.101916	140.1
[M+Na]+	214.083858	147.7
[M-H]-	190.087364	145.1
[M+NH4]+	209.128463	160.2
[M+K]+	230.057798	146.1
[M+H-H2O]+	174.091900	133.5
[M+HCOO]-	236.092841	167.4
[M+CH3COO]-	250.108491	187.6
[M+Na-2H]-	212.069306	147.4
[M]+	191.09409142	143.7
[M]-	191.09518858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe