CID 2736178

3,5-bis(trifluoromethyl)-dl-phenylalanine

Structural Information

Molecular Formula
C11H9F6NO2
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CC(C(=O)O)N
InChI
InChI=1S/C11H9F6NO2/c12-10(13,14)6-1-5(3-8(18)9(19)20)2-7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)
InChIKey
NMTMNIDBMOGRKI-UHFFFAOYSA-N
Compound name
2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

301.05374 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06102 173.4
[M+Na]+ 324.04296 176.5
[M+NH4]+ 319.08756 174.3
[M+K]+ 340.01690 174.0
[M-H]- 300.04646 165.8
[M+Na-2H]- 322.02841 172.3
[M]+ 301.05319 171.1
[M]- 301.05429 171.1
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