CID 73001

8-benzyltheophylline

Structural Information

Molecular Formula

C₁₄H₁₄N₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CC=CC=C3

InChI

InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)

InChIKey

SWKGFZTXWQMFLK-UHFFFAOYSA-N

Compound name

8-benzyl-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 83
Patents: 270.11166 Da
Monoisotopic Mass: 2.5
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]+	271.11894	161.2
[M+Na]+	293.10088	177.5
[M+NH4]+	288.14548	167.4
[M+K]+	309.07482	172.5
[M-H]-	269.10438	162.7
[M+Na-2H]-	291.08633	168.3
[M]+	270.11111	163.9
[M]-	270.11221	163.9

Literature stripe

literature stripe

Patent stripe

patents stripe