CID 64137

8-n-benzylaminocaffeine

Structural Information

Molecular Formula
C15H17N5O2
SMILES
CN1C2=C(N=C1NCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C15H17N5O2/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)16-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,16,17)
InChIKey
LBVXMQUYMRVXIJ-UHFFFAOYSA-N
Compound name
8-(benzylamino)-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

0
Patents

299.1382 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14548 169.2
[M+Na]+ 322.12742 184.9
[M+NH4]+ 317.17202 175.1
[M+K]+ 338.10136 180.1
[M-H]- 298.13092 171.5
[M+Na-2H]- 320.11287 176.1
[M]+ 299.13765 172.0
[M]- 299.13875 172.0
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

No patent data available for this compound.