CID 202184

7654-01-5

Structural Information

Molecular Formula
C9H13N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NCCO
InChI
InChI=1S/C9H13N5O3/c1-13-6-5(7(16)14(2)9(13)17)11-8(12-6)10-3-4-15/h15H,3-4H2,1-2H3,(H2,10,11,12)
InChIKey
MPFKMHMADVNVJA-UHFFFAOYSA-N
Compound name
8-(2-hydroxyethylamino)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

239.10184 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10912 151.7
[M+Na]+ 262.09106 164.5
[M-H]- 238.09456 150.3
[M+NH4]+ 257.13566 166.2
[M+K]+ 278.06500 159.7
[M+H-H2O]+ 222.09910 144.1
[M+HCOO]- 284.10004 171.8
[M+CH3COO]- 298.11569 190.7
[M+Na-2H]- 260.07651 157.0
[M]+ 239.10129 155.0
[M]- 239.10239 155.0
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

patents stripe