CID 3075412

8-(diethyldithiocarbamoyl)xanthine

Structural Information

Molecular Formula
C13H19N5O2S2
SMILES
CCN(CC)C(=S)SC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C13H19N5O2S2/c1-6-18(7-2)13(21)22-11-14-9-8(15(11)3)10(19)17(5)12(20)16(9)4/h6-7H2,1-5H3
InChIKey
WHYUBHKOVOCYJI-UHFFFAOYSA-N
Compound name
(1,3,7-trimethyl-2,6-dioxopurin-8-yl) N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.09802 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10530 175.3
[M+Na]+ 364.08724 188.5
[M-H]- 340.09074 177.7
[M+NH4]+ 359.13184 189.0
[M+K]+ 380.06118 182.9
[M+H-H2O]+ 324.09528 168.7
[M+HCOO]- 386.09622 185.9
[M+CH3COO]- 400.11187 216.0
[M+Na-2H]- 362.07269 172.9
[M]+ 341.09747 185.5
[M]- 341.09857 185.5
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.