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]+ 261.134596 159.8
[M+Na]+ 283.116538 171.8
[M-H]- 259.120044 162.1
[M+NH4]+ 278.161143 173.9
[M+K]+ 299.090478 165.8
[M+H-H2O]+ 243.124580 150.8
[M+HCOO]- 305.125521 177.4
[M+CH3COO]- 319.141171 171.5
[M+Na-2H]- 281.101986 163.1
[M]+ 260.12677142 160.3
[M]- 260.12786858 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.