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

10
Patents

248.12732 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.134596 156.0
[M+Na]+ 271.116538 165.1
[M-H]- 247.120044 155.9
[M+NH4]+ 266.161143 169.2
[M+K]+ 287.090478 158.8
[M+H-H2O]+ 231.124580 146.7
[M+HCOO]- 293.125521 171.0
[M+CH3COO]- 307.141171 166.2
[M+Na-2H]- 269.101986 159.9
[M]+ 248.12677142 152.1
[M]- 248.12786858 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