CID 3067312

1-allyl-3-isobutyl-8-methylxanthine

Structural Information

Molecular Formula
C13H18N4O2
SMILES
CC1=NC2=C(N1)C(=O)N(C(=O)N2CC(C)C)CC=C
InChI
InChI=1S/C13H18N4O2/c1-5-6-16-12(18)10-11(15-9(4)14-10)17(13(16)19)7-8(2)3/h5,8H,1,6-7H2,2-4H3,(H,14,15)
InChIKey
LZKYSPPBMXPEBI-UHFFFAOYSA-N
Compound name
8-methyl-3-(2-methylpropyl)-1-prop-2-enyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

262.14297 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.15025 160.8
[M+Na]+ 285.13219 173.5
[M-H]- 261.13569 160.2
[M+NH4]+ 280.17679 175.4
[M+K]+ 301.10613 167.9
[M+H-H2O]+ 245.14023 153.0
[M+HCOO]- 307.14117 179.1
[M+CH3COO]- 321.15682 197.6
[M+Na-2H]- 283.11764 162.8
[M]+ 262.14242 165.4
[M]- 262.14352 165.4
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