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 150.3
[M+Na]+ 261.09582 164.5
[M-H]- 237.09932 151.3
[M+NH4]+ 256.14042 166.6
[M+K]+ 277.06976 161.2
[M+H-H2O]+ 221.10386 142.3
[M+HCOO]- 283.10480 172.0
[M+CH3COO]- 297.12045 193.2
[M+Na-2H]- 259.08127 155.5
[M]+ 238.10605 158.3
[M]- 238.10715 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.