CID 93219

1-ethyltheobromine

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C9H12N4O2/c1-4-13-8(14)6-7(10-5-11(6)2)12(3)9(13)15/h5H,4H2,1-3H3
InChIKey
KRVVZPXPQUPXJE-UHFFFAOYSA-N
Compound name
1-ethyl-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

208.09602 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 142.9
[M+Na]+ 231.08524 157.9
[M-H]- 207.08874 144.2
[M+NH4]+ 226.12984 160.6
[M+K]+ 247.05918 154.2
[M+H-H2O]+ 191.09328 135.4
[M+HCOO]- 253.09422 164.9
[M+CH3COO]- 267.10987 188.1
[M+Na-2H]- 229.07069 148.6
[M]+ 208.09547 149.3
[M]- 208.09657 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe