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 165.0
[M+Na]+ 302.15875 177.3
[M-H]- 278.16225 167.0
[M+NH4]+ 297.20335 180.0
[M+K]+ 318.13269 173.9
[M+H-H2O]+ 262.16679 156.1
[M+HCOO]- 324.16773 187.1
[M+CH3COO]- 338.18338 208.3
[M+Na-2H]- 300.14420 168.5
[M]+ 279.16898 173.2
[M]- 279.17008 173.2
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