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]+ 239.11388 151.9
[M+Na]+ 261.09582 166.0
[M+NH4]+ 256.14042 157.2
[M+K]+ 277.06976 162.6
[M-H]- 237.09932 150.5
[M+Na-2H]- 259.08127 155.9
[M]+ 238.10605 153.3
[M]- 238.10715 153.3
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.