CID 2778597

331-33-9

Structural Information

Molecular Formula

C₁₁H₁₁F₃O₂

SMILES

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

InChI

InChI=1S/C11H11F3O2/c1-2-16-10(15)7-8-4-3-5-9(6-8)11(12,13)14/h3-6H,2,7H2,1H3

InChIKey

JDSJLOLGIHAOOZ-UHFFFAOYSA-N

Compound name

ethyl 2-[3-(trifluoromethyl)phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 128
Patents: 232.07112 Da
Monoisotopic Mass: 3.3
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]+	233.078396	146.6
[M+Na]+	255.060338	154.8
[M-H]-	231.063844	146.4
[M+NH4]+	250.104943	164.7
[M+K]+	271.034278	152.5
[M+H-H2O]+	215.068380	138.4
[M+HCOO]-	277.069321	165.4
[M+CH3COO]-	291.084971	189.7
[M+Na-2H]-	253.045786	150.7
[M]+	232.07057142	144.9
[M]-	232.07166858	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe