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]+ 263.150246 160.7
[M+Na]+ 285.132188 170.7
[M-H]- 261.135694 162.1
[M+NH4]+ 280.176793 174.3
[M+K]+ 301.106128 165.0
[M+H-H2O]+ 245.140230 151.2
[M+HCOO]- 307.141171 176.8
[M+CH3COO]- 321.156821 171.4
[M+Na-2H]- 283.117636 163.7
[M]+ 262.14242142 159.3
[M]- 262.14351858 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.