CID 118883

8-pentyltheophylline

Structural Information

Molecular Formula
C12H18N4O2
SMILES
CCCCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C12H18N4O2/c1-4-5-6-7-8-13-9-10(14-8)15(2)12(18)16(3)11(9)17/h4-7H2,1-3H3,(H,13,14)
InChIKey
KRQCFJVRGKISQO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-pentyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

250.14297 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.15025 157.7
[M+Na]+ 273.13219 170.8
[M-H]- 249.13569 157.1
[M+NH4]+ 268.17679 172.9
[M+K]+ 289.10613 165.5
[M+H-H2O]+ 233.14023 149.8
[M+HCOO]- 295.14117 177.1
[M+CH3COO]- 309.15682 194.6
[M+Na-2H]- 271.11764 161.3
[M]+ 250.14242 163.2
[M]- 250.14352 163.2
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.