CID 84669260

1546905-68-3

Structural Information

Molecular Formula

C₁₀H₁₀F₂O₂

SMILES

C1=CC(=CC=C1CCC(=O)O)C(F)F

InChI

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

InChIKey

LVXZDAFJMMWJLD-UHFFFAOYSA-N

Compound name

3-[4-(difluoromethyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
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]+	201.072156	139.5
[M+Na]+	223.054098	146.8
[M-H]-	199.057604	139.2
[M+NH4]+	218.098703	157.9
[M+K]+	239.028038	144.3
[M+H-H2O]+	183.062140	132.2
[M+HCOO]-	245.063081	158.8
[M+CH3COO]-	259.078731	183.2
[M+Na-2H]-	221.039546	142.3
[M]+	200.06433142	136.9
[M]-	200.06542858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe