CID 53419349

Benzoic acid, 2,3,5-trifluoro-, ethyl ester

Structural Information

Molecular Formula

C₁₀H₉F₃O₂

SMILES

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

InChI

InChI=1S/C10H9F3O2/c1-2-15-9(14)4-6-3-7(11)5-8(12)10(6)13/h3,5H,2,4H2,1H3

InChIKey

NIEIIMWTZHORRK-UHFFFAOYSA-N

Compound name

ethyl 2-(2,3,5-trifluorophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 6
Patents: 218.05547 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]+	219.06275	140.3
[M+Na]+	241.04469	150.3
[M-H]-	217.04819	140.7
[M+NH4]+	236.08929	159.4
[M+K]+	257.01863	147.8
[M+H-H2O]+	201.05273	132.2
[M+HCOO]-	263.05367	161.0
[M+CH3COO]-	277.06932	189.4
[M+Na-2H]-	239.03014	142.9
[M]+	218.05492	139.7
[M]-	218.05602	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe