CID 200304

Oxyethyltheobromine

Structural Information

Molecular Formula
C9H12N4O3
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCO
InChI
InChI=1S/C9H12N4O3/c1-11-5-10-7-6(11)8(15)13(3-4-14)9(16)12(7)2/h5,14H,3-4H2,1-2H3
InChIKey
RXONRYRTUQKSNI-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

224.09094 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.098216 146.7
[M+Na]+ 247.080158 161.0
[M-H]- 223.083664 146.6
[M+NH4]+ 242.124763 162.9
[M+K]+ 263.054098 157.0
[M+H-H2O]+ 207.088200 139.3
[M+HCOO]- 269.089141 167.3
[M+CH3COO]- 283.104791 187.9
[M+Na-2H]- 245.065606 152.0
[M]+ 224.09039142 152.6
[M]- 224.09148858 152.6
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