CID 627828

1-(7-theophyllinyl)-2-imino-2-morpholinomethane hydrochloride hydrate

Structural Information

Molecular Formula

C₁₃H₁₈N₆O₃

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=N)N3CCOCC3

InChI

InChI=1S/C13H18N6O3/c1-16-11-10(12(20)17(2)13(16)21)19(8-15-11)7-9(14)18-3-5-22-6-4-18/h8,14H,3-7H2,1-2H3

InChIKey

CCGDULDZIADYET-UHFFFAOYSA-N

Compound name

7-(2-imino-2-morpholin-4-ylethyl)-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 306.14404 Da
Monoisotopic Mass: -1.1
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]+	307.151316	172.9
[M+Na]+	329.133258	183.3
[M-H]-	305.136764	175.6
[M+NH4]+	324.177863	182.4
[M+K]+	345.107198	179.4
[M+H-H2O]+	289.141300	162.6
[M+HCOO]-	351.142241	188.5
[M+CH3COO]-	365.157891	183.0
[M+Na-2H]-	327.118706	175.3
[M]+	306.14349142	174.1
[M]-	306.14458858	174.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.