CID 3071814

2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₃

SMILES

C1=CC(=CC=C1C(=O)CC(C(=O)O)N)Cl

InChI

InChI=1S/C10H10ClNO3/c11-7-3-1-6(2-4-7)9(13)5-8(12)10(14)15/h1-4,8H,5,12H2,(H,14,15)

InChIKey

CKLOTMANRVIPIE-UHFFFAOYSA-N

Compound name

2-amino-4-(4-chlorophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 227.03493 Da
Monoisotopic Mass: -1.4
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]+	228.042206	146.2
[M+Na]+	250.024148	153.3
[M-H]-	226.027654	148.1
[M+NH4]+	245.068753	163.7
[M+K]+	265.998088	149.7
[M+H-H2O]+	210.032190	141.4
[M+HCOO]-	272.033131	163.0
[M+CH3COO]-	286.048781	188.1
[M+Na-2H]-	248.009596	147.8
[M]+	227.03438142	146.4
[M]-	227.03547858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe