CID 5272868

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

Structural Information

Molecular Formula
C14H16F3NO3S
SMILES
CC(=CCOC(=O)CC(C1=CSC=C1)NC(=O)C(F)(F)F)C
InChI
InChI=1S/C14H16F3NO3S/c1-9(2)3-5-21-12(19)7-11(10-4-6-22-8-10)18-13(20)14(15,16)17/h3-4,6,8,11H,5,7H2,1-2H3,(H,18,20)
InChIKey
SNROEEDUILEGCT-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 3-thiophen-3-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.0803 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08758 175.6
[M+Na]+ 358.06952 180.1
[M-H]- 334.07302 174.5
[M+NH4]+ 353.11412 190.7
[M+K]+ 374.04346 177.2
[M+H-H2O]+ 318.07756 166.6
[M+HCOO]- 380.07850 187.3
[M+CH3COO]- 394.09415 207.5
[M+Na-2H]- 356.05497 171.3
[M]+ 335.07975 174.9
[M]- 335.08085 174.9
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.