CID 2733098

350-09-4

Structural Information

Molecular Formula
C11H10F3NO3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/t8-/m0/s1
InChIKey
WVHMOENDFIKQBZ-QMMMGPOBSA-N
Compound name
(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

37
Patents

261.06128 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.068556 152.8
[M+Na]+ 284.050498 158.4
[M-H]- 260.054004 150.8
[M+NH4]+ 279.095103 167.9
[M+K]+ 300.024438 156.1
[M+H-H2O]+ 244.058540 144.2
[M+HCOO]- 306.059481 169.5
[M+CH3COO]- 320.075131 193.8
[M+Na-2H]- 282.035946 155.1
[M]+ 261.06073142 147.5
[M]- 261.06182858 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe