CID 86594487

5,5,5-trifluoro-l-alloisoleucine

Structural Information

Molecular Formula
C6H10F3NO2
SMILES
C[C@H](CC(F)(F)F)[C@@H](C(=O)O)N
InChI
InChI=1S/C6H10F3NO2/c1-3(2-6(7,8)9)4(10)5(11)12/h3-4H,2,10H2,1H3,(H,11,12)/t3-,4+/m1/s1
InChIKey
IISHLMOFSAYIEX-DMTCNVIQSA-N
Compound name
(2S,3R)-2-amino-5,5,5-trifluoro-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

185.06636 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.07364 141.2
[M+Na]+ 208.05558 145.4
[M+NH4]+ 203.10018 144.7
[M+K]+ 224.02952 143.9
[M-H]- 184.05908 134.4
[M+Na-2H]- 206.04103 140.3
[M]+ 185.06581 139.1
[M]- 185.06691 139.1
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