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

61
Patents

224.09094 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.098216 146.9
[M+Na]+ 247.080158 162.1
[M-H]- 223.083664 147.2
[M+NH4]+ 242.124763 163.4
[M+K]+ 263.054098 158.1
[M+H-H2O]+ 207.088200 139.8
[M+HCOO]- 269.089141 167.5
[M+CH3COO]- 283.104791 189.2
[M+Na-2H]- 245.065606 151.4
[M]+ 224.09039142 153.2
[M]- 224.09148858 153.2
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