CID 79838

8-ethyltheophylline

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C9H12N4O2/c1-4-5-10-6-7(11-5)12(2)9(15)13(3)8(6)14/h4H2,1-3H3,(H,10,11)
InChIKey
KTJSVELYMZTQJB-UHFFFAOYSA-N
Compound name
8-ethyl-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

115
Patents

208.09602 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.103296 144.1
[M+Na]+ 231.085238 158.6
[M-H]- 207.088744 144.0
[M+NH4]+ 226.129843 161.0
[M+K]+ 247.059178 154.0
[M+H-H2O]+ 191.093280 136.8
[M+HCOO]- 253.094221 164.5
[M+CH3COO]- 267.109871 185.7
[M+Na-2H]- 229.070686 149.2
[M]+ 208.09547142 148.5
[M]- 208.09656858 148.5
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