CID 847168

1,3-dimethyl-7-propyl-2,3,6,7-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C10H14N4O2
SMILES
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C10H14N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h6H,4-5H2,1-3H3
InChIKey
HGFWMGARSDHJFP-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

37
Patents

222.11168 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.118956 147.6
[M+Na]+ 245.100898 162.1
[M-H]- 221.104404 148.6
[M+NH4]+ 240.145503 164.7
[M+K]+ 261.074838 158.1
[M+H-H2O]+ 205.108940 139.8
[M+HCOO]- 267.109881 169.2
[M+CH3COO]- 281.125531 191.1
[M+Na-2H]- 243.086346 152.7
[M]+ 222.11113142 154.2
[M]- 222.11222858 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe