CID 237430

1-allyltheobromine

Structural Information

Molecular Formula
C10H12N4O2
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CC=C
InChI
InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3
InChIKey
BTFHIKZOEZREBX-UHFFFAOYSA-N
Compound name
3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

34
Patents

220.09602 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10330 146.3
[M+Na]+ 243.08524 161.1
[M-H]- 219.08874 147.4
[M+NH4]+ 238.12984 163.4
[M+K]+ 259.05918 156.6
[M+H-H2O]+ 203.09328 138.7
[M+HCOO]- 265.09422 168.1
[M+CH3COO]- 279.10987 190.3
[M+Na-2H]- 241.07069 151.5
[M]+ 220.09547 152.3
[M]- 220.09657 152.3
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.