CID 3445673

3-phenoxyphenyl isocyanate

Structural Information

Molecular Formula

C₁₃H₉NO₂

SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2)N=C=O

InChI

InChI=1S/C13H9NO2/c15-10-14-11-5-4-8-13(9-11)16-12-6-2-1-3-7-12/h1-9H

InChIKey

HOJSXCMKZBXNEN-UHFFFAOYSA-N

Compound name

1-isocyanato-3-phenoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 321
Patents: 211.06332 Da
Monoisotopic Mass: 4.3
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]+	212.07060	145.1
[M+Na]+	234.05254	160.1
[M+NH4]+	229.09714	154.1
[M+K]+	250.02648	151.7
[M-H]-	210.05604	150.6
[M+Na-2H]-	232.03799	156.1
[M]+	211.06277	148.8
[M]-	211.06387	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe