CID 4687

Paraxanthine

Structural Information

Molecular Formula
C7H8N4O2
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2)C
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey
QUNWUDVFRNGTCO-UHFFFAOYSA-N
Compound name
1,7-dimethyl-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

401
References

3425
Patents

180.06473 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07201 134.7
[M+Na]+ 203.05395 149.2
[M-H]- 179.05745 134.6
[M+NH4]+ 198.09855 152.5
[M+K]+ 219.02789 145.1
[M+H-H2O]+ 163.06199 127.5
[M+HCOO]- 225.06293 155.9
[M+CH3COO]- 239.07858 178.4
[M+Na-2H]- 201.03940 141.7
[M]+ 180.06418 138.1
[M]- 180.06528 138.1
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