CID 2727918

300664-44-2

Structural Information

Molecular Formula

C₁₁H₁₂FNO₃

SMILES

CC1=C(C=CC(=C1)F)NC(=O)CCC(=O)O

InChI

InChI=1S/C11H12FNO3/c1-7-6-8(12)2-3-9(7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)

InChIKey

ZTUOJUZSDAFSRS-UHFFFAOYSA-N

Compound name

4-(4-fluoro-2-methylanilino)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.08012 Da
Monoisotopic Mass: 0.9
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]+	226.087396	147.2
[M+Na]+	248.069338	154.3
[M-H]-	224.072844	148.4
[M+NH4]+	243.113943	164.5
[M+K]+	264.043278	151.9
[M+H-H2O]+	208.077380	140.2
[M+HCOO]-	270.078321	168.6
[M+CH3COO]-	284.093971	190.2
[M+Na-2H]-	246.054786	149.6
[M]+	225.07957142	146.3
[M]-	225.08066858	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.