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: 50
Patents: 182.05547 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe