CID 5702870

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/b5-4-
InChIKey
OSZLARYVWBUKTG-PLNGDYQASA-N
Compound name
ethyl (Z)-4,4,4-trifluoro-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
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 134.0
[M+Na]+ 205.04469 141.7
[M-H]- 181.04819 130.5
[M+NH4]+ 200.08929 154.0
[M+K]+ 221.01863 141.1
[M+H-H2O]+ 165.05273 127.4
[M+HCOO]- 227.05367 151.7
[M+CH3COO]- 241.06932 180.5
[M+Na-2H]- 203.03014 137.1
[M]+ 182.05492 131.4
[M]- 182.05602 131.4
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.