CID 121006

8-(4-pyridyl)theophylline

Structural Information

Molecular Formula
C12H11N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C12H11N5O2/c1-16-10-8(11(18)17(2)12(16)19)14-9(15-10)7-3-5-13-6-4-7/h3-6H,1-2H3,(H,14,15)
InChIKey
JYDGYFVFOFEYJU-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-pyridin-4-yl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

257.09128 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.09856 158.4
[M+Na]+ 280.08050 172.8
[M-H]- 256.08400 160.3
[M+NH4]+ 275.12510 171.3
[M+K]+ 296.05444 166.3
[M+H-H2O]+ 240.08854 148.9
[M+HCOO]- 302.08948 177.6
[M+CH3COO]- 316.10513 170.7
[M+Na-2H]- 278.06595 164.0
[M]+ 257.09073 161.8
[M]- 257.09183 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe