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]+ 322.150976 175.5
[M+Na]+ 344.132918 187.0
[M-H]- 320.136424 178.3
[M+NH4]+ 339.177523 184.8
[M+K]+ 360.106858 183.5
[M+H-H2O]+ 304.140960 165.6
[M+HCOO]- 366.141901 189.8
[M+CH3COO]- 380.157551 209.1
[M+Na-2H]- 342.118366 176.1
[M]+ 321.14315142 179.6
[M]- 321.14424858 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.