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]+ 226.06498 142.1
[M+Na]+ 248.04692 150.8
[M-H]- 224.05042 139.1
[M+NH4]+ 243.09152 159.8
[M+K]+ 264.02086 147.1
[M+H-H2O]+ 208.05496 132.7
[M+HCOO]- 270.05590 158.4
[M+CH3COO]- 284.07155 190.9
[M+Na-2H]- 246.03237 147.1
[M]+ 225.05715 133.3
[M]- 225.05825 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.