CID 606853

Methyl pentafluorobenzoate

Structural Information

Molecular Formula

C₈H₃F₅O₂

SMILES

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

InChI

InChI=1S/C8H3F5O2/c1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10/h1H3

InChIKey

UXJRQNXHCZKHRJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 336
Patents: 226.00533 Da
Monoisotopic Mass: 2.3
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]+	227.01261	135.0
[M+Na]+	248.99455	147.7
[M-H]-	224.99805	133.8
[M+NH4]+	244.03915	154.1
[M+K]+	264.96849	145.0
[M+H-H2O]+	209.00259	125.8
[M+HCOO]-	271.00353	154.1
[M+CH3COO]-	285.01918	191.6
[M+Na-2H]-	246.98000	136.2
[M]+	226.00478	131.9
[M]-	226.00588	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe