CID 118884

8-(4-hydroxybutyl)theophylline

Structural Information

Molecular Formula

C₁₁H₁₆N₄O₃

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCCO

InChI

InChI=1S/C11H16N4O3/c1-14-9-8(10(17)15(2)11(14)18)12-7(13-9)5-3-4-6-16/h16H,3-6H2,1-2H3,(H,12,13)

InChIKey

NIAMBTSPHJKHDH-UHFFFAOYSA-N

Compound name

8-(4-hydroxybutyl)-1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 252.12224 Da
Monoisotopic Mass: 0.3
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]+	253.129516	156.7
[M+Na]+	275.111458	169.6
[M-H]-	251.114964	154.9
[M+NH4]+	270.156063	171.1
[M+K]+	291.085398	164.4
[M+H-H2O]+	235.119500	149.1
[M+HCOO]-	297.120441	175.1
[M+CH3COO]-	311.136091	191.4
[M+Na-2H]-	273.096906	160.4
[M]+	252.12169142	161.4
[M]-	252.12278858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe