CID 97208

Theophylline, 8-(1-cyclohexen-1-ylmethyl)-

Structural Information

Molecular Formula
C14H18N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CCCCC3
InChI
InChI=1S/C14H18N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h6H,3-5,7-8H2,1-2H3,(H,15,16)
InChIKey
VVXQBRAMOXSDLG-UHFFFAOYSA-N
Compound name
8-(cyclohexen-1-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.14297 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.150246 164.3
[M+Na]+ 297.132188 175.8
[M-H]- 273.135694 166.4
[M+NH4]+ 292.176793 177.8
[M+K]+ 313.106128 169.6
[M+H-H2O]+ 257.140230 155.0
[M+HCOO]- 319.141171 181.5
[M+CH3COO]- 333.156821 175.5
[M+Na-2H]- 295.117636 167.0
[M]+ 274.14242142 165.1
[M]- 274.14351858 165.1
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.