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 160.9
[M+Na]+ 303.10638 173.3
[M-H]- 279.10988 160.7
[M+NH4]+ 298.15098 174.5
[M+K]+ 319.08032 169.8
[M+H-H2O]+ 263.11442 153.3
[M+HCOO]- 325.11536 178.9
[M+CH3COO]- 339.13101 200.0
[M+Na-2H]- 301.09183 162.7
[M]+ 280.11661 167.4
[M]- 280.11771 167.4
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.