CID 2783211

Methyl 3,4,5-trifluorobenzoate

Structural Information

Molecular Formula

C₈H₅F₃O₂

SMILES

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

InChI

InChI=1S/C8H5F3O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3

InChIKey

NBBPHMUHCCIOJQ-UHFFFAOYSA-N

Compound name

methyl 3,4,5-trifluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 172
Patents: 190.02417 Da
Monoisotopic Mass: 2.1
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]+	191.03145	141.7
[M+Na]+	213.01339	151.9
[M+NH4]+	208.05799	147.4
[M+K]+	228.98733	146.6
[M-H]-	189.01689	138.9
[M+Na-2H]-	210.99884	145.5
[M]+	190.02362	142.0
[M]-	190.02472	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe