CID 42552891

144632-97-3

Structural Information

Molecular Formula

C₁₂H₁₀F₆O₂

SMILES

CCOC(=O)CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C12H10F6O2/c1-2-20-10(19)5-7-3-8(11(13,14)15)6-9(4-7)12(16,17)18/h3-4,6H,2,5H2,1H3

InChIKey

ICTVPOAERFKXSS-UHFFFAOYSA-N

Compound name

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 300.0585 Da
Monoisotopic Mass: 3.8
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]+	301.06578	159.4
[M+Na]+	323.04772	168.7
[M-H]-	299.05122	155.6
[M+NH4]+	318.09232	174.8
[M+K]+	339.02166	165.3
[M+H-H2O]+	283.05576	148.9
[M+HCOO]-	345.05670	172.9
[M+CH3COO]-	359.07235	202.3
[M+Na-2H]-	321.03317	161.3
[M]+	300.05795	153.8
[M]-	300.05905	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe