CID 3034544

Theophylline, 8-(hexylthio)dithio-

Structural Information

Molecular Formula
C13H20N4S3
SMILES
CCCCCCSC1=NC2=C(N1)C(=S)N(C(=S)N2C)C
InChI
InChI=1S/C13H20N4S3/c1-4-5-6-7-8-20-12-14-9-10(15-12)16(2)13(19)17(3)11(9)18/h4-8H2,1-3H3,(H,14,15)
InChIKey
RXZYZHOMSDJHTF-UHFFFAOYSA-N
Compound name
8-hexylsulfanyl-1,3-dimethyl-7H-purine-2,6-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.08502 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.09230 166.2
[M+Na]+ 351.07424 179.8
[M-H]- 327.07774 164.8
[M+NH4]+ 346.11884 179.7
[M+K]+ 367.04818 169.7
[M+H-H2O]+ 311.08228 161.1
[M+HCOO]- 373.08322 169.2
[M+CH3COO]- 387.09887 176.1
[M+Na-2H]- 349.05969 163.4
[M]+ 328.08447 171.8
[M]- 328.08557 171.8
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.