CID 217676

39241-03-7

Structural Information

Molecular Formula

C₁₆H₁₂F₂O₃

SMILES

C1=CC(=CC=C1C2=C(C=C(C=C2)F)F)C(=O)CCC(=O)O

InChI

InChI=1S/C16H12F2O3/c17-12-5-6-13(14(18)9-12)10-1-3-11(4-2-10)15(19)7-8-16(20)21/h1-6,9H,7-8H2,(H,20,21)

InChIKey

IIMOBFFVEGJVHQ-UHFFFAOYSA-N

Compound name

4-[4-(2,4-difluorophenyl)phenyl]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 290.07544 Da
Monoisotopic Mass: 2.9
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]+	291.08272	162.0
[M+Na]+	313.06466	170.0
[M-H]-	289.06816	165.0
[M+NH4]+	308.10926	176.6
[M+K]+	329.03860	165.4
[M+H-H2O]+	273.07270	152.9
[M+HCOO]-	335.07364	181.0
[M+CH3COO]-	349.08929	200.6
[M+Na-2H]-	311.05011	162.7
[M]+	290.07489	160.5
[M]-	290.07599	160.5

Literature stripe

literature stripe

Patent stripe

patents stripe