CID 709798

Theophylline, 7-(acetylmethyl)-8-morpholino-, hydrochloride

Structural Information

Molecular Formula
C14H19N5O4
SMILES
CC(=O)CN1C2=C(N=C1N3CCOCC3)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C14H19N5O4/c1-9(20)8-19-10-11(16(2)14(22)17(3)12(10)21)15-13(19)18-4-6-23-7-5-18/h4-8H2,1-3H3
InChIKey
IZESWKZYJLAPKR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-morpholin-4-yl-7-(2-oxopropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1437 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15098 175.5
[M+Na]+ 344.13292 187.0
[M-H]- 320.13642 178.3
[M+NH4]+ 339.17752 184.8
[M+K]+ 360.10686 183.5
[M+H-H2O]+ 304.14096 165.6
[M+HCOO]- 366.14190 189.8
[M+CH3COO]- 380.15755 209.1
[M+Na-2H]- 342.11837 176.1
[M]+ 321.14315 179.6
[M]- 321.14425 179.6
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.