CID 4638356

2-ethoxybenzyl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₁NO₂

SMILES

CCOC1=CC=CC=C1CN=C=O

InChI

InChI=1S/C10H11NO2/c1-2-13-10-6-4-3-5-9(10)7-11-8-12/h3-6H,2,7H2,1H3

InChIKey

OSZCTNHVFQDBBY-UHFFFAOYSA-N

Compound name

1-ethoxy-2-(isocyanatomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 177.07898 Da
Monoisotopic Mass: 3.0
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]+	178.08626	137.2
[M+Na]+	200.06820	149.8
[M+NH4]+	195.11280	145.5
[M+K]+	216.04214	142.6
[M-H]-	176.07170	139.9
[M+Na-2H]-	198.05365	144.7
[M]+	177.07843	139.6
[M]-	177.07953	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe