CID 2758337

84313-94-0

Structural Information

Molecular Formula

C₁₀H₈F₂O₃

SMILES

C1=CC(=C(C=C1C(=O)CCC(=O)O)F)F

InChI

InChI=1S/C10H8F2O3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)

InChIKey

GYDFFFKCUNUZEL-UHFFFAOYSA-N

Compound name

4-(3,4-difluorophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 61
Patents: 214.04414 Da
Monoisotopic Mass: 1.2
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]+	215.05142	140.2
[M+Na]+	237.03336	148.7
[M-H]-	213.03686	140.3
[M+NH4]+	232.07796	158.2
[M+K]+	253.00730	146.1
[M+H-H2O]+	197.04140	133.0
[M+HCOO]-	259.04234	159.9
[M+CH3COO]-	273.05799	185.5
[M+Na-2H]-	235.01881	142.4
[M]+	214.04359	138.7
[M]-	214.04469	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe