CID 3076831

132560-13-5

Structural Information

Molecular Formula
C14H20N4O2
SMILES
CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3CCCCC3)C
InChI
InChI=1S/C14H20N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,15,16)
InChIKey
GZDFOOAFMQSYOV-UHFFFAOYSA-N
Compound name
3-(cyclohexylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

26
Patents

276.15863 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.16591 165.7
[M+Na]+ 299.14785 176.2
[M-H]- 275.15135 167.4
[M+NH4]+ 294.19245 179.1
[M+K]+ 315.12179 170.2
[M+H-H2O]+ 259.15589 156.4
[M+HCOO]- 321.15683 181.5
[M+CH3COO]- 335.17248 176.3
[M+Na-2H]- 297.13330 167.4
[M]+ 276.15808 165.1
[M]- 276.15918 165.1
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