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

11
Patents

262.14297 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.150246 160.8
[M+Na]+ 285.132188 173.5
[M-H]- 261.135694 160.2
[M+NH4]+ 280.176793 175.4
[M+K]+ 301.106128 167.9
[M+H-H2O]+ 245.140230 153.0
[M+HCOO]- 307.141171 179.1
[M+CH3COO]- 321.156821 197.6
[M+Na-2H]- 283.117636 162.8
[M]+ 262.14242142 165.4
[M]- 262.14351858 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