CID 46311438

773134-91-1

Structural Information

Molecular Formula

C₉H₇F₃O₂

SMILES

CCOC(=O)C1=C(C=C(C=C1F)F)F

InChI

InChI=1S/C9H7F3O2/c1-2-14-9(13)8-6(11)3-5(10)4-7(8)12/h3-4H,2H2,1H3

InChIKey

KLPCRNPKTCZJIM-UHFFFAOYSA-N

Compound name

ethyl 2,4,6-trifluorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 57
Patents: 204.03981 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]+	205.04709	135.5
[M+Na]+	227.02903	145.9
[M-H]-	203.03253	136.1
[M+NH4]+	222.07363	155.1
[M+K]+	243.00297	143.7
[M+H-H2O]+	187.03707	127.5
[M+HCOO]-	249.03801	156.5
[M+CH3COO]-	263.05366	186.4
[M+Na-2H]-	225.01448	138.7
[M]+	204.03926	134.5
[M]-	204.04036	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe