CID 100382

8-benzylaminotheophylline

Structural Information

Molecular Formula

C₁₄H₁₅N₅O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NCC3=CC=CC=C3

InChI

InChI=1S/C14H15N5O2/c1-18-11-10(12(20)19(2)14(18)21)16-13(17-11)15-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,15,16,17)

InChIKey

FEUMMCAKDXMNOR-UHFFFAOYSA-N

Compound name

8-(benzylamino)-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 13
Patents: 285.1226 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]+	286.12988	165.4
[M+Na]+	308.11182	177.9
[M-H]-	284.11532	168.3
[M+NH4]+	303.15642	178.2
[M+K]+	324.08576	171.3
[M+H-H2O]+	268.11986	155.9
[M+HCOO]-	330.12080	186.5
[M+CH3COO]-	344.13645	177.1
[M+Na-2H]-	306.09727	170.9
[M]+	285.12205	168.4
[M]-	285.12315	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe