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]+ 279.181576 166.1
[M+Na]+ 301.163518 177.7
[M-H]- 277.167024 165.5
[M+NH4]+ 296.208123 180.1
[M+K]+ 317.137458 173.1
[M+H-H2O]+ 261.171560 158.3
[M+HCOO]- 323.172501 182.9
[M+CH3COO]- 337.188151 202.3
[M+Na-2H]- 299.148966 166.5
[M]+ 278.17375142 171.1
[M]- 278.17484858 171.1
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