CID 121553179

3-(1-amino-2,2,2-trifluoroethyl)-2-fluoroaniline

Structural Information

Molecular Formula
C8H8F4N2
SMILES
C1=CC(=C(C(=C1)N)F)C(C(F)(F)F)N
InChI
InChI=1S/C8H8F4N2/c9-6-4(2-1-3-5(6)13)7(14)8(10,11)12/h1-3,7H,13-14H2
InChIKey
YGRAUONZEGMBMX-UHFFFAOYSA-N
Compound name
3-(1-amino-2,2,2-trifluoroethyl)-2-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.06236 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06964 139.0
[M+Na]+ 231.05158 147.4
[M-H]- 207.05508 137.0
[M+NH4]+ 226.09618 157.0
[M+K]+ 247.02552 144.1
[M+H-H2O]+ 191.05962 130.0
[M+HCOO]- 253.06056 157.7
[M+CH3COO]- 267.07621 190.8
[M+Na-2H]- 229.03703 141.6
[M]+ 208.06181 129.7
[M]- 208.06291 129.7
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.