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 162.8
[M+Na]+ 294.09615 176.8
[M-H]- 270.09965 164.5
[M+NH4]+ 289.14075 175.1
[M+K]+ 310.07009 170.0
[M+H-H2O]+ 254.10419 153.1
[M+HCOO]- 316.10513 181.7
[M+CH3COO]- 330.12078 174.7
[M+Na-2H]- 292.08160 167.9
[M]+ 271.10638 166.5
[M]- 271.10748 166.5
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

patents stripe