CID 124969

1,1,1-trifluoro-3-acetamido-4-phenyl butan-2-one(n-acetyl-l-phenylalanyl trifluoromethyl ketone)

Structural Information

Molecular Formula
C12H12F3NO2
SMILES
CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(F)(F)F
InChI
InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey
JTIIYPHJIDENCW-JTQLQIEISA-N
Compound name
N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

259.082 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08928 154.4
[M+Na]+ 282.07122 160.1
[M-H]- 258.07472 153.7
[M+NH4]+ 277.11582 170.4
[M+K]+ 298.04516 157.8
[M+H-H2O]+ 242.07926 145.5
[M+HCOO]- 304.08020 172.1
[M+CH3COO]- 318.09585 197.3
[M+Na-2H]- 280.05667 156.5
[M]+ 259.08145 149.9
[M]- 259.08255 149.9
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

No patent data available for this compound.