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]+ 285.134596 166.0
[M+Na]+ 307.116538 180.4
[M-H]- 283.120044 170.4
[M+NH4]+ 302.161143 180.2
[M+K]+ 323.090478 174.4
[M+H-H2O]+ 267.124580 156.6
[M+HCOO]- 329.125521 187.1
[M+CH3COO]- 343.141171 178.8
[M+Na-2H]- 305.101986 169.9
[M]+ 284.12677142 172.1
[M]- 284.12786858 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

literature stripe

Patent stripe

patents stripe