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]+ 209.103296 140.2
[M+Na]+ 231.085238 156.1
[M-H]- 207.088744 141.9
[M+NH4]+ 226.129843 160.0
[M+K]+ 247.059178 152.7
[M+H-H2O]+ 191.093280 133.4
[M+HCOO]- 253.094221 162.3
[M+CH3COO]- 267.109871 187.7
[M+Na-2H]- 229.070686 147.4
[M]+ 208.09547142 146.9
[M]- 208.09656858 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.