CID 3076824

Xanthine, 1-methyl-3-phenethyl-

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CN1C(=O)C2=C(N=CN2)N(C1=O)CCC3=CC=CC=C3
InChI
InChI=1S/C14H14N4O2/c1-17-13(19)11-12(16-9-15-11)18(14(17)20)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)
InChIKey
ICAXBBVKDJEQCZ-UHFFFAOYSA-N
Compound name
1-methyl-3-(2-phenylethyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.11166 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11894 160.7
[M+Na]+ 293.10088 176.6
[M+NH4]+ 288.14548 166.9
[M+K]+ 309.07482 171.5
[M-H]- 269.10438 162.1
[M+Na-2H]- 291.08633 168.1
[M]+ 270.11111 163.3
[M]- 270.11221 163.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.