CID 14883312

Methyl 2,4,5-trifluorobenzoate

Structural Information

Molecular Formula

C₈H₅F₃O₂

SMILES

COC(=O)C1=CC(=C(C=C1F)F)F

InChI

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

InChIKey

WHJMGBFVYCLTFS-UHFFFAOYSA-N

Compound name

methyl 2,4,5-trifluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 190.02417 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]+	191.031446	130.6
[M+Na]+	213.013388	141.5
[M-H]-	189.016894	131.4
[M+NH4]+	208.057993	150.8
[M+K]+	228.987328	139.5
[M+H-H2O]+	173.021430	122.9
[M+HCOO]-	235.022371	152.0
[M+CH3COO]-	249.038021	183.4
[M+Na-2H]-	210.998836	134.4
[M]+	190.02362142	129.3
[M]-	190.02471858	129.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe