CID 3051859

68006-09-7

Structural Information

Molecular Formula

C₁₂H₁₆N₄O₄

SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O

InChI

InChI=1S/C12H16N4O4/c1-7(2)4-16-10-9(11(19)14(3)12(16)20)15(6-13-10)5-8(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)

InChIKey

MWOKXOKFEVNZHN-UHFFFAOYSA-N

Compound name

2-[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 280.11716 Da
Monoisotopic Mass: 0.6
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]+	281.124436	160.9
[M+Na]+	303.106378	173.3
[M-H]-	279.109884	160.7
[M+NH4]+	298.150983	174.5
[M+K]+	319.080318	169.8
[M+H-H2O]+	263.114420	153.3
[M+HCOO]-	325.115361	178.9
[M+CH3COO]-	339.131011	200.0
[M+Na-2H]-	301.091826	162.7
[M]+	280.11661142	167.4
[M]-	280.11770858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.