CID 581523

3-(2,5-difluorophenyl)propanoic acid

Structural Information

Molecular Formula

C₉H₈F₂O₂

SMILES

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

InChI

InChI=1S/C9H8F2O2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)

InChIKey

DURXQDAFKSWAES-UHFFFAOYSA-N

Compound name

3-(2,5-difluorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 59
Patents: 186.04924 Da
Monoisotopic Mass: 1.9
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]+	187.05652	139.5
[M+Na]+	209.03846	150.1
[M+NH4]+	204.08306	145.9
[M+K]+	225.01240	144.6
[M-H]-	185.04196	137.7
[M+Na-2H]-	207.02391	143.9
[M]+	186.04869	140.2
[M]-	186.04979	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe