CID 3058999

D 4138

Structural Information

Molecular Formula
C12H16N4O2
SMILES
C1CCC(CC1)CN2C3=C(C(=O)NC2=O)NC=N3
InChI
InChI=1S/C12H16N4O2/c17-11-9-10(14-7-13-9)16(12(18)15-11)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,13,14)(H,15,17,18)
InChIKey
FXQRJLXSYBQNMQ-UHFFFAOYSA-N
Compound name
3-(cyclohexylmethyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

248.12732 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.13460 156.0
[M+Na]+ 271.11654 165.1
[M-H]- 247.12004 155.9
[M+NH4]+ 266.16114 169.2
[M+K]+ 287.09048 158.8
[M+H-H2O]+ 231.12458 146.7
[M+HCOO]- 293.12552 171.0
[M+CH3COO]- 307.14117 166.2
[M+Na-2H]- 269.10199 159.9
[M]+ 248.12677 152.1
[M]- 248.12787 152.1
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