CID 13294991

Chembl3544894

Structural Information

Molecular Formula

C₁₂H₁₂FNO₄

SMILES

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

InChI

InChI=1S/C12H12FNO4/c13-9-3-1-8(2-4-9)10(15)5-6-11(16)14-7-12(17)18/h1-4H,5-7H2,(H,14,16)(H,17,18)

InChIKey

DHGAHKOXEVKCKD-UHFFFAOYSA-N

Compound name

2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.07504 Da
Monoisotopic Mass: 0.5
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]+	254.082316	153.8
[M+Na]+	276.064258	159.5
[M-H]-	252.067764	154.5
[M+NH4]+	271.108863	169.4
[M+K]+	292.038198	157.3
[M+H-H2O]+	236.072300	146.3
[M+HCOO]-	298.073241	174.3
[M+CH3COO]-	312.088891	194.2
[M+Na-2H]-	274.049706	155.3
[M]+	253.07449142	153.0
[M]-	253.07558858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe