CID 167467

Oxalinast

Structural Information

Molecular Formula

C₁₄H₁₃NO₄

SMILES

C1CC2CC(=O)C3=C(C=CC(=C23)C1)NC(=O)C(=O)O

InChI

InChI=1S/C14H13NO4/c16-10-6-8-3-1-2-7-4-5-9(12(10)11(7)8)15-13(17)14(18)19/h4-5,8H,1-3,6H2,(H,15,17)(H,18,19)

InChIKey

DHMOBVVEHRKNIO-UHFFFAOYSA-N

Compound name

2-oxo-2-[(2-oxo-6,7,8,8a-tetrahydro-1H-acenaphthylen-3-yl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 41
Patents: 259.08447 Da
Monoisotopic Mass: 2.3
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]+	260.091746	154.9
[M+Na]+	282.073688	161.1
[M-H]-	258.077194	158.0
[M+NH4]+	277.118293	174.7
[M+K]+	298.047628	158.0
[M+H-H2O]+	242.081730	149.6
[M+HCOO]-	304.082671	172.7
[M+CH3COO]-	318.098321	196.1
[M+Na-2H]-	280.059136	157.6
[M]+	259.08392142	153.4
[M]-	259.08501858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe