CID 4327891

Pentafluorophenyl trifluoroacetate

Structural Information

Molecular Formula

C₈F₈O₂

SMILES

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

InChI

InChI=1S/C8F8O2/c9-1-2(10)4(12)6(5(13)3(1)11)18-7(17)8(14,15)16

InChIKey

VCQURUZYYSOUHP-UHFFFAOYSA-N

Compound name

(2,3,4,5,6-pentafluorophenyl) 2,2,2-trifluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4348
Patents: 279.97705 Da
Monoisotopic Mass: 3.3
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]+	280.98433	144.8
[M+Na]+	302.96627	158.0
[M-H]-	278.96977	139.9
[M+NH4]+	298.01087	161.4
[M+K]+	318.94021	154.4
[M+H-H2O]+	262.97431	133.3
[M+HCOO]-	324.97525	158.9
[M+CH3COO]-	338.99090	200.2
[M+Na-2H]-	300.95172	144.8
[M]+	279.97650	136.9
[M]-	279.97760	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe