CID 96604

Theophylline, s-((3,3-dimethylbutyl)thio)-

Structural Information

Molecular Formula
C13H20N4O2S
SMILES
CC(C)(C)CCSC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C13H20N4O2S/c1-13(2,3)6-7-20-11-14-8-9(15-11)16(4)12(19)17(5)10(8)18/h6-7H2,1-5H3,(H,14,15)
InChIKey
OQFWJOAZXUKWJO-UHFFFAOYSA-N
Compound name
8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1307 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13798 171.2
[M+Na]+ 319.11992 184.5
[M-H]- 295.12342 171.1
[M+NH4]+ 314.16452 185.5
[M+K]+ 335.09386 178.8
[M+H-H2O]+ 279.12796 164.7
[M+HCOO]- 341.12890 183.8
[M+CH3COO]- 355.14455 200.9
[M+Na-2H]- 317.10537 172.1
[M]+ 296.13015 178.7
[M]- 296.13125 178.7
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.