CID 3056725

3-(alpha-methyl-m-trifluoromethylphenethylamino)propionic acid

Structural Information

Molecular Formula
C13H16F3NO2
SMILES
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCC(=O)O
InChI
InChI=1S/C13H16F3NO2/c1-9(17-6-5-12(18)19)7-10-3-2-4-11(8-10)13(14,15)16/h2-4,8-9,17H,5-7H2,1H3,(H,18,19)
InChIKey
LJVORJAPWGQYJR-UHFFFAOYSA-N
Compound name
3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1133 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12058 160.3
[M+Na]+ 298.10252 165.9
[M-H]- 274.10602 158.1
[M+NH4]+ 293.14712 175.3
[M+K]+ 314.07646 162.6
[M+H-H2O]+ 258.11056 151.5
[M+HCOO]- 320.11150 176.8
[M+CH3COO]- 334.12715 199.6
[M+Na-2H]- 296.08797 161.8
[M]+ 275.11275 156.0
[M]- 275.11385 156.0
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.