CID 3034545

Theophylline, 8-(heptylthio)dithio-

Structural Information

Molecular Formula
C14H22N4S3
SMILES
CCCCCCCSC1=NC2=C(N1)C(=S)N(C(=S)N2C)C
InChI
InChI=1S/C14H22N4S3/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
MHJRZTULERREIP-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-1,3-dimethyl-7H-purine-2,6-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.10065 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10793 170.0
[M+Na]+ 365.08987 183.1
[M-H]- 341.09337 168.3
[M+NH4]+ 360.13447 182.9
[M+K]+ 381.06381 172.7
[M+H-H2O]+ 325.09791 164.6
[M+HCOO]- 387.09885 172.6
[M+CH3COO]- 401.11450 179.5
[M+Na-2H]- 363.07532 166.7
[M]+ 342.10010 175.8
[M]- 342.10120 175.8
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.