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

36
Patents

224.09094 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09822 146.7
[M+Na]+ 247.08016 161.0
[M-H]- 223.08366 146.6
[M+NH4]+ 242.12476 162.9
[M+K]+ 263.05410 157.0
[M+H-H2O]+ 207.08820 139.3
[M+HCOO]- 269.08914 167.3
[M+CH3COO]- 283.10479 187.9
[M+Na-2H]- 245.06561 152.0
[M]+ 224.09039 152.6
[M]- 224.09149 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