CID 159476

Flobufen

Structural Information

Molecular Formula

C₁₇H₁₄F₂O₃

SMILES

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

InChI

InChI=1S/C17H14F2O3/c1-10(17(21)22)8-16(20)12-4-2-11(3-5-12)14-7-6-13(18)9-15(14)19/h2-7,9-10H,8H2,1H3,(H,21,22)

InChIKey

FIKVYIRIUOFLLR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 25
References: 1357
Patents: 304.0911 Da
Monoisotopic Mass: 3.6
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]+	305.09838	166.2
[M+Na]+	327.08032	173.5
[M-H]-	303.08382	169.2
[M+NH4]+	322.12492	180.2
[M+K]+	343.05426	169.3
[M+H-H2O]+	287.08836	157.2
[M+HCOO]-	349.08930	183.9
[M+CH3COO]-	363.10495	204.5
[M+Na-2H]-	325.06577	165.3
[M]+	304.09055	164.5
[M]-	304.09165	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe