CID 3075952

1-methyl-3-propyl-8-phenylxanthine

Structural Information

Molecular Formula
C15H16N4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C15H16N4O2/c1-3-9-19-13-11(14(20)18(2)15(19)21)16-12(17-13)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,17)
InChIKey
DOCLKVJOWLIWLX-UHFFFAOYSA-N
Compound name
1-methyl-8-phenyl-3-propyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

284.12732 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.13460 166.2
[M+Na]+ 307.11654 179.3
[M-H]- 283.12004 168.9
[M+NH4]+ 302.16114 179.4
[M+K]+ 323.09048 172.4
[M+H-H2O]+ 267.12458 156.8
[M+HCOO]- 329.12552 185.9
[M+CH3COO]- 343.14117 178.1
[M+Na-2H]- 305.10199 170.4
[M]+ 284.12677 170.1
[M]- 284.12787 170.1
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