CID 29059445

Methyl 3-amino-3-[3-(trifluoromethyl)phenyl]propanoate hydrochloride

Structural Information

Molecular Formula
C11H12F3NO2
SMILES
COC(=O)C[C@H](C1=CC(=CC=C1)C(F)(F)F)N
InChI
InChI=1S/C11H12F3NO2/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5,9H,6,15H2,1H3/t9-/m1/s1
InChIKey
UXOKNDFGYDXGGN-SECBINFHSA-N
Compound name
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

247.08202 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08930 151.3
[M+Na]+ 270.07124 158.4
[M-H]- 246.07474 150.6
[M+NH4]+ 265.11584 168.1
[M+K]+ 286.04518 156.1
[M+H-H2O]+ 230.07928 142.8
[M+HCOO]- 292.08022 169.5
[M+CH3COO]- 306.09587 194.8
[M+Na-2H]- 268.05669 153.4
[M]+ 247.08147 147.2
[M]- 247.08257 147.2
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.