CID 128784

1,3-dipropyl-8-phenylxanthine

Structural Information

Molecular Formula
C17H20N4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C17H20N4O2/c1-3-10-20-15-13(16(22)21(11-4-2)17(20)23)18-14(19-15)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,18,19)
InChIKey
CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Compound name
8-phenyl-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

263
Patents

312.15863 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16591 175.2
[M+Na]+ 335.14785 187.2
[M-H]- 311.15135 177.5
[M+NH4]+ 330.19245 187.2
[M+K]+ 351.12179 180.0
[M+H-H2O]+ 295.15589 165.3
[M+HCOO]- 357.15683 194.1
[M+CH3COO]- 371.17248 186.1
[M+Na-2H]- 333.13330 178.3
[M]+ 312.15808 179.7
[M]- 312.15918 179.7
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