CID 96322

94523-37-2

Structural Information

Molecular Formula
C12H19N5O4
SMILES
CN1C2=C(N=C1N(CCO)CCO)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C12H19N5O4/c1-14-8-9(15(2)12(21)16(3)10(8)20)13-11(14)17(4-6-18)5-7-19/h18-19H,4-7H2,1-3H3
InChIKey
MDBADRPVSIUQBL-UHFFFAOYSA-N
Compound name
8-[bis(2-hydroxyethyl)amino]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1437 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.15098 167.1
[M+Na]+ 320.13292 179.3
[M-H]- 296.13642 167.1
[M+NH4]+ 315.17752 180.0
[M+K]+ 336.10686 175.9
[M+H-H2O]+ 280.14096 159.1
[M+HCOO]- 342.14190 186.9
[M+CH3COO]- 356.15755 206.4
[M+Na-2H]- 318.11837 169.8
[M]+ 297.14315 174.5
[M]- 297.14425 174.5
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.