CID 76011

7-(3-chloropropyl)theophylline

Structural Information

Molecular Formula

C₁₀H₁₃ClN₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCCl

InChI

InChI=1S/C10H13ClN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

InChIKey

MORVOYPJRATMRS-UHFFFAOYSA-N

Compound name

7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 30
Patents: 256.0727 Da
Monoisotopic Mass: 0.4
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]+	257.07998	153.3
[M+Na]+	279.06192	168.2
[M-H]-	255.06542	153.9
[M+NH4]+	274.10652	169.7
[M+K]+	295.03586	162.8
[M+H-H2O]+	239.06996	145.5
[M+HCOO]-	301.07090	170.0
[M+CH3COO]-	315.08655	194.8
[M+Na-2H]-	277.04737	157.8
[M]+	256.07215	161.5
[M]-	256.07325	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe