CID 21551

Caffeine, 8-benzyl-

Structural Information

Molecular Formula
C15H16N4O2
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=CC=C3
InChI
InChI=1S/C15H16N4O2/c1-17-11(9-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3
InChIKey
YWCYMEPBJYACMO-UHFFFAOYSA-N
Compound name
8-benzyl-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

16
Patents

284.12732 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.13460 165.6
[M+Na]+ 307.11654 182.5
[M+NH4]+ 302.16114 171.9
[M+K]+ 323.09048 177.2
[M-H]- 283.12004 167.6
[M+Na-2H]- 305.10199 172.8
[M]+ 284.12677 168.6
[M]- 284.12787 168.6
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