CID 101421

1,3-dibutylxanthine

Structural Information

Molecular Formula
C13H20N4O2
SMILES
CCCCN1C2=C(C(=O)N(C1=O)CCCC)NC=N2
InChI
InChI=1S/C13H20N4O2/c1-3-5-7-16-11-10(14-9-15-11)12(18)17(13(16)19)8-6-4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKey
HDAPVDGMACVEKL-UHFFFAOYSA-N
Compound name
1,3-dibutyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

89
Patents

264.15863 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16591 161.9
[M+Na]+ 287.14785 173.6
[M-H]- 263.15135 160.7
[M+NH4]+ 282.19245 176.3
[M+K]+ 303.12179 168.2
[M+H-H2O]+ 247.15589 153.4
[M+HCOO]- 309.15683 181.0
[M+CH3COO]- 323.17248 196.3
[M+Na-2H]- 285.13330 165.7
[M]+ 264.15808 167.3
[M]- 264.15918 167.3
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