CID 17935595

217195-91-0

Structural Information

Molecular Formula

C₉H₁₃F₃O₃

SMILES

CCOC(=O)C(CC(=C)C)(C(F)(F)F)O

InChI

InChI=1S/C9H13F3O3/c1-4-15-7(13)8(14,5-6(2)3)9(10,11)12/h14H,2,4-5H2,1,3H3

InChIKey

OUJRZMYAWPFRSV-UHFFFAOYSA-N

Compound name

ethyl 2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 172
Patents: 226.08168 Da
Monoisotopic Mass: 2.5
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]+	227.08896	145.5
[M+Na]+	249.07090	152.3
[M-H]-	225.07440	140.5
[M+NH4]+	244.11550	163.0
[M+K]+	265.04484	151.2
[M+H-H2O]+	209.07894	139.2
[M+HCOO]-	271.07988	159.7
[M+CH3COO]-	285.09553	187.0
[M+Na-2H]-	247.05635	148.1
[M]+	226.08113	142.7
[M]-	226.08223	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe