CID 69365338

2,2-difluoro-3-phenylpropanoic acid

Structural Information

Molecular Formula

C₉H₈F₂O₂

SMILES

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

InChI

InChI=1S/C9H8F2O2/c10-9(11,8(12)13)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)

InChIKey

WHXXGJROBAJWOW-UHFFFAOYSA-N

Compound name

2,2-difluoro-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 186.04924 Da
Monoisotopic Mass: 2.4
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	139.7
[M+Na]+	209.03846	149.4
[M+NH4]+	204.08306	146.0
[M+K]+	225.01240	144.6
[M-H]-	185.04196	137.3
[M+Na-2H]-	207.02391	144.5
[M]+	186.04869	140.1
[M]-	186.04979	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe