CID 4146246

15166-26-4

Structural Information

Molecular Formula

C₉H₅ClN₂O₂

SMILES

CC1=CC(=C(C=C1N=C=O)N=C=O)Cl

InChI

InChI=1S/C9H5ClN2O2/c1-6-2-7(10)9(12-5-14)3-8(6)11-4-13/h2-3H,1H3

InChIKey

AULVDVFFHZBVDO-UHFFFAOYSA-N

Compound name

1-chloro-2,4-diisocyanato-5-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 847
Patents: 208.00395 Da
Monoisotopic Mass: 4.5
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]+	209.01123	139.8
[M+Na]+	230.99317	153.6
[M+NH4]+	226.03777	147.8
[M+K]+	246.96711	146.1
[M-H]-	206.99667	142.9
[M+Na-2H]-	228.97862	147.3
[M]+	208.00340	142.8
[M]-	208.00450	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe