CID 206265

Diaethylaminoaethyltheobromin

Structural Information

Molecular Formula
C13H21N5O2
SMILES
CCN(CC)CCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-12(19)10-11(14-9-15(10)3)16(4)13(18)20/h9H,5-8H2,1-4H3
InChIKey
VKOXRXUZRICXTA-UHFFFAOYSA-N
Compound name
1-[2-(diethylamino)ethyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.16953 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.17681 164.6
[M+Na]+ 302.15875 177.5
[M+NH4]+ 297.20335 169.8
[M+K]+ 318.13269 173.9
[M-H]- 278.16225 164.2
[M+Na-2H]- 300.14420 168.4
[M]+ 279.16898 166.1
[M]- 279.17008 166.1
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.