CID 2733389

59377-20-7

Structural Information

Molecular Formula

C₁₃H₉NO₂

SMILES

C1=CC=C(C=C1)OC2=CC=CC=C2N=C=O

InChI

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

InChIKey

KCHQIPPONLLUGU-UHFFFAOYSA-N

Compound name

1-isocyanato-2-phenoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 331
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	143.0
[M+Na]+	234.05254	151.2
[M-H]-	210.05604	151.3
[M+NH4]+	229.09714	161.8
[M+K]+	250.02648	148.2
[M+H-H2O]+	194.06058	135.3
[M+HCOO]-	256.06152	171.2
[M+CH3COO]-	270.07717	189.3
[M+Na-2H]-	232.03799	151.8
[M]+	211.06277	144.6
[M]-	211.06387	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe