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

15
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 166.0
[M+Na]+ 307.11654 180.4
[M-H]- 283.12004 170.4
[M+NH4]+ 302.16114 180.2
[M+K]+ 323.09048 174.4
[M+H-H2O]+ 267.12458 156.6
[M+HCOO]- 329.12552 187.1
[M+CH3COO]- 343.14117 178.8
[M+Na-2H]- 305.10199 169.9
[M]+ 284.12677 172.1
[M]- 284.12787 172.1
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.