CID 2734603

62451-84-7

Structural Information

Molecular Formula

C₁₀H₉F₃O₂

SMILES

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

InChI

InChI=1S/C10H9F3O2/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13/h2-5H,6H2,1H3

InChIKey

GMEBDKGPPKAPEM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 211
Patents: 218.05547 Da
Monoisotopic Mass: 2.9
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]+	219.06275	150.3
[M+Na]+	241.04469	159.2
[M+NH4]+	236.08929	155.5
[M+K]+	257.01863	154.2
[M-H]-	217.04819	146.8
[M+Na-2H]-	239.03014	154.0
[M]+	218.05492	150.3
[M]-	218.05602	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe