CID 943810

115294-87-6

Structural Information

Molecular Formula
C15H17N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)CCO
InChI
InChI=1S/C15H17N5O3/c1-19-12-11(13(22)18-15(19)23)20(7-8-21)14(17-12)16-9-10-5-3-2-4-6-10/h2-6,21H,7-9H2,1H3,(H,16,17)(H,18,22,23)
InChIKey
VNHGXVMZTXWCMD-UHFFFAOYSA-N
Compound name
8-(benzylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.13315 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14043 172.4
[M+Na]+ 338.12237 183.7
[M-H]- 314.12587 173.9
[M+NH4]+ 333.16697 183.2
[M+K]+ 354.09631 176.9
[M+H-H2O]+ 298.13041 162.9
[M+HCOO]- 360.13135 191.8
[M+CH3COO]- 374.14700 182.9
[M+Na-2H]- 336.10782 177.2
[M]+ 315.13260 175.3
[M]- 315.13370 175.3
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.