CID 199469

Theophylline, 8-ethyl-7-hydroxy-

Structural Information

Molecular Formula
C9H12N4O3
SMILES
CCC1=NC2=C(N1O)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C9H12N4O3/c1-4-5-10-7-6(13(5)16)8(14)12(3)9(15)11(7)2/h16H,4H2,1-3H3
InChIKey
ITRUVIVYASWBGL-UHFFFAOYSA-N
Compound name
8-ethyl-7-hydroxy-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

224.09094 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09822 148.6
[M+Na]+ 247.08016 162.7
[M+NH4]+ 242.12476 153.8
[M+K]+ 263.05410 160.1
[M-H]- 223.08366 146.8
[M+Na-2H]- 245.06561 152.0
[M]+ 224.09039 149.9
[M]- 224.09149 149.9
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