CID 5272861

3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate

Structural Information

Molecular Formula
C16H18F3NO3
SMILES
CC(=CCOC(=O)CC(C1=CC=CC=C1)NC(=O)C(F)(F)F)C
InChI
InChI=1S/C16H18F3NO3/c1-11(2)8-9-23-14(21)10-13(12-6-4-3-5-7-12)20-15(22)16(17,18)19/h3-8,13H,9-10H2,1-2H3,(H,20,22)
InChIKey
ZWLIOBOICHSKGK-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 3-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.12387 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13115 174.8
[M+Na]+ 352.11309 178.9
[M-H]- 328.11659 173.5
[M+NH4]+ 347.15769 187.9
[M+K]+ 368.08703 176.3
[M+H-H2O]+ 312.12113 165.3
[M+HCOO]- 374.12207 190.6
[M+CH3COO]- 388.13772 210.0
[M+Na-2H]- 350.09854 173.8
[M]+ 329.12332 171.8
[M]- 329.12442 171.8
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.