CID 78773

7-morpholinomethyltheophylline

Structural Information

Molecular Formula

C₁₂H₁₇N₅O₃

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CN3CCOCC3

InChI

InChI=1S/C12H17N5O3/c1-14-10-9(11(18)15(2)12(14)19)17(7-13-10)8-16-3-5-20-6-4-16/h7H,3-6,8H2,1-2H3

InChIKey

HGLLQAPXHCAZBP-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7-(morpholin-4-ylmethyl)purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 557
Patents: 279.13315 Da
Monoisotopic Mass: -0.8
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]+	280.140426	165.1
[M+Na]+	302.122368	176.9
[M-H]-	278.125874	167.6
[M+NH4]+	297.166973	176.1
[M+K]+	318.096308	173.3
[M+H-H2O]+	262.130410	154.9
[M+HCOO]-	324.131351	180.7
[M+CH3COO]-	338.147001	176.3
[M+Na-2H]-	300.107816	168.2
[M]+	279.13260142	167.9
[M]-	279.13369858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe