CID 206647

8-(3-pyridylmethyl)theophylline

Structural Information

Molecular Formula
C13H13N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CN=CC=C3
InChI
InChI=1S/C13H13N5O2/c1-17-11-10(12(19)18(2)13(17)20)15-9(16-11)6-8-4-3-5-14-7-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKey
LSUBOYQHXPRSGC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(pyridin-3-ylmethyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.10693 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11421 161.4
[M+Na]+ 294.09615 177.6
[M+NH4]+ 289.14075 166.9
[M+K]+ 310.07009 173.2
[M-H]- 270.09965 162.1
[M+Na-2H]- 292.08160 168.3
[M]+ 271.10638 163.8
[M]- 271.10748 163.8
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.