CID 619492

1,3,7-triethyl derivative of 8-methylxanthine

Structural Information

Molecular Formula
C12H18N4O2
SMILES
CCN1C(=NC2=C1C(=O)N(C(=O)N2CC)CC)C
InChI
InChI=1S/C12H18N4O2/c1-5-14-8(4)13-10-9(14)11(17)16(7-3)12(18)15(10)6-2/h5-7H2,1-4H3
InChIKey
JDHGHJHNJTWWFT-UHFFFAOYSA-N
Compound name
1,3,7-triethyl-8-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.14297 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.150246 156.7
[M+Na]+ 273.132188 171.2
[M-H]- 249.135694 157.9
[M+NH4]+ 268.176793 173.0
[M+K]+ 289.106128 166.8
[M+H-H2O]+ 233.140230 148.9
[M+HCOO]- 295.141171 177.6
[M+CH3COO]- 309.156821 198.3
[M+Na-2H]- 271.117636 160.1
[M]+ 250.14242142 164.5
[M]- 250.14351858 164.5
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

No patent data available for this compound.