CID 70325949

2126163-09-3

Structural Information

Molecular Formula

C₁₂H₁₅NO₅

SMILES

CC(C)(C)OC(=O)CN1C=CC=C(C1=O)C(=O)O

InChI

InChI=1S/C12H15NO5/c1-12(2,3)18-9(14)7-13-6-4-5-8(10(13)15)11(16)17/h4-6H,7H2,1-3H3,(H,16,17)

InChIKey

VGHJFZGVOHCGDO-UHFFFAOYSA-N

Compound name

1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.09502 Da
Monoisotopic Mass: 1.6
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]+	254.102296	152.7
[M+Na]+	276.084238	160.9
[M-H]-	252.087744	154.3
[M+NH4]+	271.128843	168.1
[M+K]+	292.058178	159.8
[M+H-H2O]+	236.092280	146.6
[M+HCOO]-	298.093221	171.7
[M+CH3COO]-	312.108871	191.4
[M+Na-2H]-	274.069686	156.3
[M]+	253.09447142	156.5
[M]-	253.09556858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe