CID 342470

Ethyl 3-(trifluoromethyl)crotonate

Structural Information

Molecular Formula
C7H9F3O2
SMILES
CCOC(=O)C=C(C)C(F)(F)F
InChI
InChI=1S/C7H9F3O2/c1-3-12-6(11)4-5(2)7(8,9)10/h4H,3H2,1-2H3
InChIKey
OSZLARYVWBUKTG-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trifluoro-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

182.05547 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06275 144.1
[M+Na]+ 205.04469 150.4
[M+NH4]+ 200.08929 148.3
[M+K]+ 221.01863 146.8
[M-H]- 181.04819 137.7
[M+Na-2H]- 203.03014 144.3
[M]+ 182.05492 142.6
[M]- 182.05602 142.6
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

patents stripe