CID 120343

Xanthine, 1,3,8,8-tetramethyl-

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CC1(N=C2C(=N1)N(C(=O)N(C2=O)C)C)C
InChI
InChI=1S/C9H12N4O2/c1-9(2)10-5-6(11-9)12(3)8(15)13(4)7(5)14/h1-4H3
InChIKey
JMTLMQWWWBRZLJ-UHFFFAOYSA-N
Compound name
1,3,8,8-tetramethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.09602 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 140.2
[M+Na]+ 231.08524 156.1
[M-H]- 207.08874 141.9
[M+NH4]+ 226.12984 160.0
[M+K]+ 247.05918 152.7
[M+H-H2O]+ 191.09328 133.4
[M+HCOO]- 253.09422 162.3
[M+CH3COO]- 267.10987 187.7
[M+Na-2H]- 229.07069 147.4
[M]+ 208.09547 146.9
[M]- 208.09657 146.9
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.