CID 3048478

1-(methoxyethyl) theobromine

Structural Information

Molecular Formula
C10H14N4O3
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCOC
InChI
InChI=1S/C10H14N4O3/c1-12-6-11-8-7(12)9(15)14(4-5-17-3)10(16)13(8)2/h6H,4-5H2,1-3H3
InChIKey
OGYDFHUEGLLFKA-UHFFFAOYSA-N
Compound name
1-(2-methoxyethyl)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.1066 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.113876 150.3
[M+Na]+ 261.095818 164.5
[M-H]- 237.099324 151.3
[M+NH4]+ 256.140423 166.6
[M+K]+ 277.069758 161.2
[M+H-H2O]+ 221.103860 142.3
[M+HCOO]- 283.104801 172.0
[M+CH3COO]- 297.120451 193.2
[M+Na-2H]- 259.081266 155.5
[M]+ 238.10605142 158.3
[M]- 238.10714858 158.3
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

No patent data available for this compound.