CID 97207

8-(3-cyclohexen-1-yl)theophylline

Structural Information

Molecular Formula
C13H16N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCC=CC3
InChI
InChI=1S/C13H16N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-4,8H,5-7H2,1-2H3,(H,14,15)
InChIKey
VUVQIGQQUJUTRY-UHFFFAOYSA-N
Compound name
8-cyclohex-3-en-1-yl-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

260.12732 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13460 159.8
[M+Na]+ 283.11654 171.8
[M-H]- 259.12004 162.1
[M+NH4]+ 278.16114 173.9
[M+K]+ 299.09048 165.8
[M+H-H2O]+ 243.12458 150.8
[M+HCOO]- 305.12552 177.4
[M+CH3COO]- 319.14117 171.5
[M+Na-2H]- 281.10199 163.1
[M]+ 260.12677 160.3
[M]- 260.12787 160.3
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

No patent data available for this compound.