CID 64115

1,3,7,8-tetramethylxanthine

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C9H12N4O2/c1-5-10-7-6(11(5)2)8(14)13(4)9(15)12(7)3/h1-4H3
InChIKey
LFHHOHMIVKIHMG-UHFFFAOYSA-N
Compound name
1,3,7,8-tetramethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

145
Patents

208.09602 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 142.9
[M+Na]+ 231.08524 158.8
[M-H]- 207.08874 144.5
[M+NH4]+ 226.12984 160.9
[M+K]+ 247.05918 155.0
[M+H-H2O]+ 191.09328 135.7
[M+HCOO]- 253.09422 164.8
[M+CH3COO]- 267.10987 189.4
[M+Na-2H]- 229.07069 147.9
[M]+ 208.09547 149.6
[M]- 208.09657 149.6
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