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

18
Patents

247.08202 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.089296 151.3
[M+Na]+ 270.071238 158.4
[M-H]- 246.074744 150.6
[M+NH4]+ 265.115843 168.1
[M+K]+ 286.045178 156.1
[M+H-H2O]+ 230.079280 142.8
[M+HCOO]- 292.080221 169.5
[M+CH3COO]- 306.095871 194.8
[M+Na-2H]- 268.056686 153.4
[M]+ 247.08147142 147.2
[M]- 247.08256858 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.