CID 521815

577-62-8

Structural Information

Molecular Formula

C₁₀H₉F₃O₂

SMILES

CCOC(=O)C1=CC=CC=C1C(F)(F)F

InChI

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

InChIKey

BQLMZZVRHPZRBQ-UHFFFAOYSA-N

Compound name

ethyl 2-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 87
Patents: 218.05547 Da
Monoisotopic Mass: 2.0
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	141.8
[M+Na]+	241.04469	150.4
[M-H]-	217.04819	141.8
[M+NH4]+	236.08929	160.4
[M+K]+	257.01863	148.3
[M+H-H2O]+	201.05273	133.8
[M+HCOO]-	263.05367	160.9
[M+CH3COO]-	277.06932	186.7
[M+Na-2H]-	239.03014	146.4
[M]+	218.05492	139.8
[M]-	218.05602	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe