CID 5743473

719-30-2

Structural Information

Molecular Formula

C₉H₅F₅O₂

SMILES

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

InChI

InChI=1S/C9H5F5O2/c1-2(9(15)16)3-4(10)6(12)8(14)7(13)5(3)11/h2H,1H3,(H,15,16)

InChIKey

LFFHWCMZYWHXLG-UHFFFAOYSA-N

Compound name

2-(2,3,4,5,6-pentafluorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 240.02097 Da
Monoisotopic Mass: 2.5
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	140.1
[M+Na]+	263.01019	151.6
[M-H]-	239.01369	137.3
[M+NH4]+	258.05479	157.7
[M+K]+	278.98413	148.2
[M+H-H2O]+	223.01823	131.1
[M+HCOO]-	285.01917	156.3
[M+CH3COO]-	299.03482	193.7
[M+Na-2H]-	260.99564	139.0
[M]+	240.02042	134.9
[M]-	240.02152	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe