CID 3048504

1,3-diisobutylxanthine

Structural Information

Molecular Formula
C13H20N4O2
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)CC(C)C)NC=N2
InChI
InChI=1S/C13H20N4O2/c1-8(2)5-16-11-10(14-7-15-11)12(18)17(13(16)19)6-9(3)4/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKey
IPUAJXHKDUKOCH-UHFFFAOYSA-N
Compound name
1,3-bis(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

264.15863 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16591 161.6
[M+Na]+ 287.14785 172.8
[M-H]- 263.15135 160.8
[M+NH4]+ 282.19245 175.9
[M+K]+ 303.12179 168.4
[M+H-H2O]+ 247.15589 153.6
[M+HCOO]- 309.15683 178.8
[M+CH3COO]- 323.17248 198.1
[M+Na-2H]- 285.13330 163.3
[M]+ 264.15808 165.9
[M]- 264.15918 165.9
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