CID 3076828

Brn 4198151

Structural Information

Molecular Formula
C14H22N4O2
SMILES
CC(C)CC1=NC2=C(N1)C(=O)N(C(=O)N2CC(C)C)C
InChI
InChI=1S/C14H22N4O2/c1-8(2)6-10-15-11-12(16-10)18(7-9(3)4)14(20)17(5)13(11)19/h8-9H,6-7H2,1-5H3,(H,15,16)
InChIKey
JFZZSEBXGWORMO-UHFFFAOYSA-N
Compound name
1-methyl-3,8-bis(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

278.1743 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18158 166.3
[M+Na]+ 301.16352 178.8
[M+NH4]+ 296.20812 171.0
[M+K]+ 317.13746 176.0
[M-H]- 277.16702 164.4
[M+Na-2H]- 299.14897 168.5
[M]+ 278.17375 167.2
[M]- 278.17485 167.2
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