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

60
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 146.9
[M+Na]+ 247.08016 162.1
[M-H]- 223.08366 147.2
[M+NH4]+ 242.12476 163.4
[M+K]+ 263.05410 158.1
[M+H-H2O]+ 207.08820 139.8
[M+HCOO]- 269.08914 167.5
[M+CH3COO]- 283.10479 189.2
[M+Na-2H]- 245.06561 151.4
[M]+ 224.09039 153.2
[M]- 224.09149 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