CID 115018505

[(3-isocyanatopropoxy)methyl]benzene

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

C1=CC=C(C=C1)COCCCN=C=O

InChI

InChI=1S/C11H13NO2/c13-10-12-7-4-8-14-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-9H2

InChIKey

MMPXNJYHPWNPCM-UHFFFAOYSA-N

Compound name

3-isocyanatopropoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 191.09464 Da
Monoisotopic Mass: 2.7
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	142.2
[M+Na]+	214.08386	154.2
[M+NH4]+	209.12846	150.3
[M+K]+	230.05780	146.6
[M-H]-	190.08736	144.8
[M+Na-2H]-	212.06931	149.6
[M]+	191.09409	144.5
[M]-	191.09519	144.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.