CID 95031

8-allyltheophylline

Structural Information

Molecular Formula
C10H12N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC=C
InChI
InChI=1S/C10H12N4O2/c1-4-5-6-11-7-8(12-6)13(2)10(16)14(3)9(7)15/h4H,1,5H2,2-3H3,(H,11,12)
InChIKey
SUFDPQNULQXJTM-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-prop-2-enyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

220.09602 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10330 147.5
[M+Na]+ 243.08524 161.8
[M-H]- 219.08874 147.2
[M+NH4]+ 238.12984 163.9
[M+K]+ 259.05918 156.4
[M+H-H2O]+ 203.09328 140.1
[M+HCOO]- 265.09422 167.8
[M+CH3COO]- 279.10987 187.8
[M+Na-2H]- 241.07069 152.1
[M]+ 220.09547 151.6
[M]- 220.09657 151.6
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.