CID 4250935

(isocyanatomethylene)dibenzene

Structural Information

Molecular Formula

C₁₄H₁₁NO

SMILES

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

InChI

InChI=1S/C14H11NO/c16-11-15-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H

InChIKey

BWLKKFSDKDJGDZ-UHFFFAOYSA-N

Compound name

[isocyanato(phenyl)methyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2674
Patents: 209.08406 Da
Monoisotopic Mass: 4.4
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]+	210.091336	145.1
[M+Na]+	232.073278	151.6
[M-H]-	208.076784	152.9
[M+NH4]+	227.117883	163.6
[M+K]+	248.047218	148.3
[M+H-H2O]+	192.081320	137.3
[M+HCOO]-	254.082261	171.6
[M+CH3COO]-	268.097911	190.0
[M+Na-2H]-	230.058726	152.8
[M]+	209.08351142	144.6
[M]-	209.08460858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe