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 161.1
[M+Na]+ 293.10088 173.7
[M-H]- 269.10438 163.6
[M+NH4]+ 288.14548 174.6
[M+K]+ 309.07482 167.1
[M+H-H2O]+ 253.10892 151.6
[M+HCOO]- 315.10986 181.2
[M+CH3COO]- 329.12551 173.1
[M+Na-2H]- 291.08633 166.7
[M]+ 270.11111 164.3
[M]- 270.11221 164.3
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.