CID 5272862

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

Structural Information

Molecular Formula
C17H20F3NO4
SMILES
CC(=CCOC(=O)CC(C1=CC(=CC=C1)OC)NC(=O)C(F)(F)F)C
InChI
InChI=1S/C17H20F3NO4/c1-11(2)7-8-25-15(22)10-14(21-16(23)17(18,19)20)12-5-4-6-13(9-12)24-3/h4-7,9,14H,8,10H2,1-3H3,(H,21,23)
InChIKey
YYOSWAKYASQCFQ-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 3-(3-methoxyphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.13443 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.14171 181.5
[M+Na]+ 382.12365 186.0
[M-H]- 358.12715 180.4
[M+NH4]+ 377.16825 193.6
[M+K]+ 398.09759 183.8
[M+H-H2O]+ 342.13169 171.9
[M+HCOO]- 404.13263 197.2
[M+CH3COO]- 418.14828 216.2
[M+Na-2H]- 380.10910 179.5
[M]+ 359.13388 180.7
[M]- 359.13498 180.7
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.