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: 292
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]+	192.10192	140.1
[M+Na]+	214.08386	147.7
[M-H]-	190.08736	145.1
[M+NH4]+	209.12846	160.2
[M+K]+	230.05780	146.1
[M+H-H2O]+	174.09190	133.5
[M+HCOO]-	236.09284	167.4
[M+CH3COO]-	250.10849	187.6
[M+Na-2H]-	212.06931	147.4
[M]+	191.09409	143.7
[M]-	191.09519	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe