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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	300.14548	170.3
[M+Na]+	322.12742	183.7
[M-H]-	298.13092	174.7
[M+NH4]+	317.17202	183.5
[M+K]+	338.10136	177.7
[M+H-H2O]+	282.13546	160.5
[M+HCOO]-	344.13640	192.4
[M+CH3COO]-	358.15205	182.5
[M+Na-2H]-	320.11287	174.9
[M]+	299.13765	175.7
[M]-	299.13875	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe