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

literature stripe

Patent stripe

patents stripe