CID 4340131

730949-82-3

Structural Information

Molecular Formula
C12H18N4O3
SMILES
CC(C)CN1C2=C(C(=O)NC1=O)N(C=N2)CCOC
InChI
InChI=1S/C12H18N4O3/c1-8(2)6-16-10-9(11(17)14-12(16)18)15(7-13-10)4-5-19-3/h7-8H,4-6H2,1-3H3,(H,14,17,18)
InChIKey
CZNGILBQGZRXPV-UHFFFAOYSA-N
Compound name
7-(2-methoxyethyl)-3-(2-methylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.13788 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.14516 160.0
[M+Na]+ 289.12710 171.7
[M-H]- 265.13060 159.1
[M+NH4]+ 284.17170 174.1
[M+K]+ 305.10104 167.6
[M+H-H2O]+ 249.13514 151.8
[M+HCOO]- 311.13608 178.6
[M+CH3COO]- 325.15173 196.3
[M+Na-2H]- 287.11255 163.3
[M]+ 266.13733 165.9
[M]- 266.13843 165.9
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.