CID 1328

1,3-diethyl-8-phenylxanthine

Structural Information

Molecular Formula
C15H16N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)C3=CC=CC=C3
InChI
InChI=1S/C15H16N4O2/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKey
LVSWNSHUTPWCNF-UHFFFAOYSA-N
Compound name
1,3-diethyl-8-phenyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

47
References

194
Patents

284.12732 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.134596 166.2
[M+Na]+ 307.116538 179.3
[M-H]- 283.120044 168.9
[M+NH4]+ 302.161143 179.4
[M+K]+ 323.090478 172.4
[M+H-H2O]+ 267.124580 156.8
[M+HCOO]- 329.125521 185.9
[M+CH3COO]- 343.141171 178.1
[M+Na-2H]- 305.101986 170.4
[M]+ 284.12677142 170.1
[M]- 284.12786858 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