CID 3016944

55225-96-2

Structural Information

Molecular Formula

C₉H₅Cl₂F₂NO₂

SMILES

C1=CC(=CC=C1N=C=O)OC(C(Cl)Cl)(F)F

InChI

InChI=1S/C9H5Cl2F2NO2/c10-8(11)9(12,13)16-7-3-1-6(2-4-7)14-5-15/h1-4,8H

InChIKey

QHTKVCGDWAOTGS-UHFFFAOYSA-N

Compound name

1-(2,2-dichloro-1,1-difluoroethoxy)-4-isocyanatobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 266.96655 Da
Monoisotopic Mass: 4.8
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]+	267.973826	147.9
[M+Na]+	289.955768	157.8
[M-H]-	265.959274	150.0
[M+NH4]+	285.000373	166.1
[M+K]+	305.929708	153.0
[M+H-H2O]+	249.963810	141.8
[M+HCOO]-	311.964751	161.6
[M+CH3COO]-	325.980401	196.4
[M+Na-2H]-	287.941216	153.4
[M]+	266.96600142	150.6
[M]-	266.96709858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe