CID 3059001

D 4137

Structural Information

Molecular Formula
C13H18N4O2
SMILES
CC1=NC2=C(N1)C(=O)NC(=O)N2CC3CCCCC3
InChI
InChI=1S/C13H18N4O2/c1-8-14-10-11(15-8)17(13(19)16-12(10)18)7-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,14,15)(H,16,18,19)
InChIKey
ONGRKGWTHBUQRS-UHFFFAOYSA-N
Compound name
3-(cyclohexylmethyl)-8-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

262.14297 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.15025 161.2
[M+Na]+ 285.13219 170.8
[M-H]- 261.13569 161.3
[M+NH4]+ 280.17679 174.2
[M+K]+ 301.10613 164.3
[M+H-H2O]+ 245.14023 152.1
[M+HCOO]- 307.14117 175.9
[M+CH3COO]- 321.15682 171.3
[M+Na-2H]- 283.11764 163.8
[M]+ 262.14242 158.1
[M]- 262.14352 158.1
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