CID 96515

Theophylline, (8-heptylthio)-

Structural Information

Molecular Formula
C14H22N4O2S
SMILES
CCCCCCCSC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C14H22N4O2S/c1-4-5-6-7-8-9-21-13-15-10-11(16-13)17(2)14(20)18(3)12(10)19/h4-9H2,1-3H3,(H,15,16)
InChIKey
FFKZSFMDWWVVHP-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.14636 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15364 175.9
[M+Na]+ 333.13558 188.6
[M+NH4]+ 328.18018 181.1
[M+K]+ 349.10952 181.7
[M-H]- 309.13908 174.6
[M+Na-2H]- 331.12103 177.7
[M]+ 310.14581 177.6
[M]- 310.14691 177.6
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.