CID 39871567

2,2,2-trifluoroethyl n-(2,5-dichlorophenyl)carbamate

Structural Information

Molecular Formula

C₉H₆Cl₂F₃NO₂

SMILES

C1=CC(=C(C=C1Cl)NC(=O)OCC(F)(F)F)Cl

InChI

InChI=1S/C9H6Cl2F3NO2/c10-5-1-2-6(11)7(3-5)15-8(16)17-4-9(12,13)14/h1-3H,4H2,(H,15,16)

InChIKey

IAAUBGSWPKMTJQ-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethyl N-(2,5-dichlorophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.97278 Da
Monoisotopic Mass: 3.7
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]+	287.980056	150.8
[M+Na]+	309.961998	161.1
[M-H]-	285.965504	150.5
[M+NH4]+	305.006603	168.0
[M+K]+	325.935938	155.7
[M+H-H2O]+	269.970040	144.4
[M+HCOO]-	331.970981	161.9
[M+CH3COO]-	345.986631	197.3
[M+Na-2H]-	307.947446	154.6
[M]+	286.97223142	151.4
[M]-	286.97332858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.