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

17
Patents

308.9991 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.