CID 45156947

186589-17-3

Structural Information

Molecular Formula

C₈H₂Cl₂F₃NO₂

SMILES

C1=C(C=C(C(=C1Cl)N=C=O)Cl)OC(F)(F)F

InChI

InChI=1S/C8H2Cl2F3NO2/c9-5-1-4(16-8(11,12)13)2-6(10)7(5)14-3-15/h1-2H

InChIKey

DPLVYMLTELJBFG-UHFFFAOYSA-N

Compound name

1,3-dichloro-2-isocyanato-5-(trifluoromethoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 270.94147 Da
Monoisotopic Mass: 5.2
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]+	271.94875	145.1
[M+Na]+	293.93069	157.6
[M-H]-	269.93419	146.6
[M+NH4]+	288.97529	163.8
[M+K]+	309.90463	152.3
[M+H-H2O]+	253.93873	138.8
[M+HCOO]-	315.93967	159.1
[M+CH3COO]-	329.95532	197.0
[M+Na-2H]-	291.91614	150.4
[M]+	270.94092	147.5
[M]-	270.94202	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe