CID 72770435

4,4-difluoro-3-phenylbutanoic acid

Structural Information

Molecular Formula

C₁₀H₁₀F₂O₂

SMILES

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

InChI

InChI=1S/C10H10F2O2/c11-10(12)8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,13,14)

InChIKey

ATTSUIJPZMICFB-UHFFFAOYSA-N

Compound name

4,4-difluoro-3-phenylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 200.06488 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]+	201.07216	143.9
[M+Na]+	223.05410	153.0
[M+NH4]+	218.09870	149.9
[M+K]+	239.02804	148.4
[M-H]-	199.05760	141.6
[M+Na-2H]-	221.03955	147.8
[M]+	200.06433	144.1
[M]-	200.06543	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe