CID 5272864

3-methylbut-2-enyl 3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate

Structural Information

Molecular Formula
C17H18F3NO5
SMILES
CC(=CCOC(=O)CC(C1=CC2=C(C=C1)OCO2)NC(=O)C(F)(F)F)C
InChI
InChI=1S/C17H18F3NO5/c1-10(2)5-6-24-15(22)8-12(21-16(23)17(18,19)20)11-3-4-13-14(7-11)26-9-25-13/h3-5,7,12H,6,8-9H2,1-2H3,(H,21,23)
InChIKey
SRVXEXOVVVLAQO-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 3-(1,3-benzodioxol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1137 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12098 185.7
[M+Na]+ 396.10292 190.2
[M-H]- 372.10642 186.7
[M+NH4]+ 391.14752 197.1
[M+K]+ 412.07686 190.1
[M+H-H2O]+ 356.11096 177.1
[M+HCOO]- 418.11190 198.7
[M+CH3COO]- 432.12755 216.8
[M+Na-2H]- 394.08837 185.6
[M]+ 373.11315 185.7
[M]- 373.11425 185.7
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.