CID 78283

4522-93-4

Structural Information

Molecular Formula

C₉H₅F₅O₂

SMILES

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

InChI

InChI=1S/C9H5F5O2/c1-2-16-9(15)3-4(10)6(12)8(14)7(13)5(3)11/h2H2,1H3

InChIKey

DFUDMSIRGGTHGI-UHFFFAOYSA-N

Compound name

ethyl 2,3,4,5,6-pentafluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 457
Patents: 240.02097 Da
Monoisotopic Mass: 2.6
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]+	241.02825	139.9
[M+Na]+	263.01019	152.2
[M-H]-	239.01369	138.5
[M+NH4]+	258.05479	158.4
[M+K]+	278.98413	149.2
[M+H-H2O]+	223.01823	130.5
[M+HCOO]-	285.01917	158.6
[M+CH3COO]-	299.03482	194.6
[M+Na-2H]-	260.99564	140.5
[M]+	240.02042	137.1
[M]-	240.02152	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe