CID 68143

Phenyl trifluoroacetate

Structural Information

Molecular Formula

C₈H₅F₃O₂

SMILES

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

InChI

InChI=1S/C8H5F3O2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H

InChIKey

DVCMYAIUSOSIQP-UHFFFAOYSA-N

Compound name

phenyl 2,2,2-trifluoroacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 507
Patents: 190.02417 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]+	191.03145	132.9
[M+Na]+	213.01339	141.5
[M-H]-	189.01689	132.9
[M+NH4]+	208.05799	152.4
[M+K]+	228.98733	139.9
[M+H-H2O]+	173.02143	125.1
[M+HCOO]-	235.02237	152.8
[M+CH3COO]-	249.03802	179.5
[M+Na-2H]-	210.99884	139.3
[M]+	190.02362	129.8
[M]-	190.02472	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe