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

1609
Patents

166.04907 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05635 131.1
[M+Na]+ 189.03829 144.7
[M+NH4]+ 184.08289 137.0
[M+K]+ 205.01223 142.0
[M-H]- 165.04179 129.2
[M+Na-2H]- 187.02374 136.0
[M]+ 166.04852 132.2
[M]- 166.04962 132.2
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