CID 70639

3-methylxanthine

Structural Information

Molecular Formula
C6H6N4O2
SMILES
CN1C2=C(C(=O)NC1=O)NC=N2
InChI
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey
GMSNIKWWOQHZGF-UHFFFAOYSA-N
Compound name
3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

85
References

2029
Patents

166.04907 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.056346 130.8
[M+Na]+ 189.038288 144.5
[M-H]- 165.041794 129.1
[M+NH4]+ 184.082893 148.2
[M+K]+ 205.012228 139.7
[M+H-H2O]+ 149.046330 123.8
[M+HCOO]- 211.047271 150.9
[M+CH3COO]- 225.062921 144.4
[M+Na-2H]- 187.023736 138.6
[M]+ 166.04852142 131.7
[M]- 166.04961858 131.7
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