CID 16212222

Flufenacet oa

Structural Information

Molecular Formula

C₁₁H₁₂FNO₃

SMILES

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

InChI

InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)

InChIKey

FFKNXXCOXIZLJD-UHFFFAOYSA-N

Compound name

2-(4-fluoro-N-propan-2-ylanilino)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 2
Patents: 225.08012 Da
Monoisotopic Mass: 2.1
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	147.3
[M+Na]+	248.069338	153.6
[M-H]-	224.072844	149.9
[M+NH4]+	243.113943	165.0
[M+K]+	264.043278	153.2
[M+H-H2O]+	208.077380	140.3
[M+HCOO]-	270.078321	168.3
[M+CH3COO]-	284.093971	192.7
[M+Na-2H]-	246.054786	148.6
[M]+	225.07957142	146.7
[M]-	225.08066858	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe