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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 162.6
[M+Na]+ 303.10638 174.5
[M+NH4]+ 298.15098 166.1
[M+K]+ 319.08032 173.2
[M-H]- 279.10988 159.5
[M+Na-2H]- 301.09183 164.3
[M]+ 280.11661 163.0
[M]- 280.11771 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.