CID 132398558

3-(1,1,3,3,3-pentafluoropropyl)aniline

Structural Information

Molecular Formula
C9H8F5N
SMILES
C1=CC(=CC(=C1)N)C(CC(F)(F)F)(F)F
InChI
InChI=1S/C9H8F5N/c10-8(11,5-9(12,13)14)6-2-1-3-7(15)4-6/h1-4H,5,15H2
InChIKey
OKTIZCNMEASPDJ-UHFFFAOYSA-N
Compound name
3-(1,1,3,3,3-pentafluoropropyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.0577 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.064976 142.1
[M+Na]+ 248.046918 150.8
[M-H]- 224.050424 139.1
[M+NH4]+ 243.091523 159.8
[M+K]+ 264.020858 147.1
[M+H-H2O]+ 208.054960 132.7
[M+HCOO]- 270.055901 158.4
[M+CH3COO]- 284.071551 190.9
[M+Na-2H]- 246.032366 147.1
[M]+ 225.05715142 133.3
[M]- 225.05824858 133.3
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.