CID 3076822

Brn 4200222

Structural Information

Molecular Formula
C13H18N4O2
SMILES
CN1C(=O)C2=C(N=CN2)N(C1=O)CC3CCCCC3
InChI
InChI=1S/C13H18N4O2/c1-16-12(18)10-11(15-8-14-10)17(13(16)19)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,14,15)
InChIKey
NPFNTAWQXGFSCE-UHFFFAOYSA-N
Compound name
3-(cyclohexylmethyl)-1-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.14297 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.15025 160.7
[M+Na]+ 285.13219 170.7
[M-H]- 261.13569 162.1
[M+NH4]+ 280.17679 174.3
[M+K]+ 301.10613 165.0
[M+H-H2O]+ 245.14023 151.2
[M+HCOO]- 307.14117 176.8
[M+CH3COO]- 321.15682 171.4
[M+Na-2H]- 283.11764 163.7
[M]+ 262.14242 159.3
[M]- 262.14352 159.3
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.