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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15132 172.9
[M+Na]+ 329.13326 183.3
[M-H]- 305.13676 175.6
[M+NH4]+ 324.17786 182.4
[M+K]+ 345.10720 179.4
[M+H-H2O]+ 289.14130 162.6
[M+HCOO]- 351.14224 188.5
[M+CH3COO]- 365.15789 183.0
[M+Na-2H]- 327.11871 175.3
[M]+ 306.14349 174.1
[M]- 306.14459 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.