CID 3048503

Xanthine, 3-benzyl-1-methyl-

Structural Information

Molecular Formula
C13H12N4O2
SMILES
CN1C(=O)C2=C(N=CN2)N(C1=O)CC3=CC=CC=C3
InChI
InChI=1S/C13H12N4O2/c1-16-12(18)10-11(15-8-14-10)17(13(16)19)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15)
InChIKey
QLZYLBHFANJARQ-UHFFFAOYSA-N
Compound name
3-benzyl-1-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

256.09604 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.103316 156.6
[M+Na]+ 279.085258 169.7
[M-H]- 255.088764 159.3
[M+NH4]+ 274.129863 170.7
[M+K]+ 295.059198 163.3
[M+H-H2O]+ 239.093300 147.4
[M+HCOO]- 301.094241 177.1
[M+CH3COO]- 315.109891 169.1
[M+Na-2H]- 277.070706 162.7
[M]+ 256.09549142 159.5
[M]- 256.09658858 159.5
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