CID 54001150

4-chloro-2-(2,2,2-trifluoroethoxy)aniline

Structural Information

Molecular Formula
C8H7ClF3NO
SMILES
C1=CC(=C(C=C1Cl)OCC(F)(F)F)N
InChI
InChI=1S/C8H7ClF3NO/c9-5-1-2-6(13)7(3-5)14-4-8(10,11)12/h1-3H,4,13H2
InChIKey
KLRUDTNBNBHCES-UHFFFAOYSA-N
Compound name
4-chloro-2-(2,2,2-trifluoroethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

225.01683 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.02411 140.2
[M+Na]+ 248.00605 150.5
[M-H]- 224.00955 140.0
[M+NH4]+ 243.05065 159.2
[M+K]+ 263.97999 145.9
[M+H-H2O]+ 208.01409 133.2
[M+HCOO]- 270.01503 156.4
[M+CH3COO]- 284.03068 188.5
[M+Na-2H]- 245.99150 145.2
[M]+ 225.01628 138.1
[M]- 225.01738 138.1
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

patents stripe