CID 1939378

Xanthine, 1-methyl-3-phenyl-

Structural Information

Molecular Formula
C12H10N4O2
SMILES
CN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=CC=C3
InChI
InChI=1S/C12H10N4O2/c1-15-11(17)9-10(14-7-13-9)16(12(15)18)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)
InChIKey
HCBWJGREGVJNPN-UHFFFAOYSA-N
Compound name
1-methyl-3-phenyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

11
Patents

242.08037 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.087646 152.1
[M+Na]+ 265.069588 165.7
[M-H]- 241.073094 155.0
[M+NH4]+ 260.114193 166.8
[M+K]+ 281.043528 159.5
[M+H-H2O]+ 225.077630 143.1
[M+HCOO]- 287.078571 172.9
[M+CH3COO]- 301.094221 165.0
[M+Na-2H]- 263.055036 158.8
[M]+ 242.07982142 154.7
[M]- 242.08091858 154.7
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