CID 15671381

116714-47-7

Structural Information

Molecular Formula

C₉H₆ClF₆NO₂

SMILES

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

InChI

InChI=1S/C9H6ClF6NO2/c10-5-3-4(17)1-2-6(5)18-8(12,13)7(11)19-9(14,15)16/h1-3,7H,17H2

InChIKey

DUQYSTOFYBWCDV-UHFFFAOYSA-N

Compound name

3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 11
Patents: 308.9991 Da
Monoisotopic Mass: 4.2
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]+	310.00638	154.4
[M+Na]+	331.98832	164.4
[M-H]-	307.99182	150.4
[M+NH4]+	327.03292	169.6
[M+K]+	347.96226	160.0
[M+H-H2O]+	291.99636	144.7
[M+HCOO]-	353.99730	164.8
[M+CH3COO]-	368.01295	203.5
[M+Na-2H]-	329.97377	157.0
[M]+	308.99855	149.2
[M]-	308.99965	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe