CID 214009

7-(isopropylaminoisopropyl)theophylline hydrochloride

Structural Information

Molecular Formula

C₁₃H₂₁N₅O₂

SMILES

CC(C)NC(C)CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C13H21N5O2/c1-8(2)15-9(3)6-18-7-14-11-10(18)12(19)17(5)13(20)16(11)4/h7-9,15H,6H2,1-5H3

InChIKey

FPOHBTPWFYWEGN-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-[2-(propan-2-ylamino)propyl]purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.16953 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]+	280.176806	165.5
[M+Na]+	302.158748	177.1
[M-H]-	278.162254	166.5
[M+NH4]+	297.203353	179.8
[M+K]+	318.132688	173.5
[M+H-H2O]+	262.166790	157.2
[M+HCOO]-	324.167731	185.2
[M+CH3COO]-	338.183381	206.8
[M+Na-2H]-	300.144196	167.5
[M]+	279.16898142	171.3
[M]-	279.17007858	171.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.