CID 3056917

73908-83-5

Structural Information

Molecular Formula
C13H19N5OS2
SMILES
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC3CCCNC3
InChI
InChI=1S/C13H19N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-4-3-5-14-6-8/h8,14H,3-7H2,1-2H3,(H,15,16)
InChIKey
WFZLNPGFBQQTPJ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(piperidin-3-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1031 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11038 171.3
[M+Na]+ 348.09232 183.0
[M-H]- 324.09582 170.4
[M+NH4]+ 343.13692 182.2
[M+K]+ 364.06626 174.0
[M+H-H2O]+ 308.10036 164.8
[M+HCOO]- 370.10130 175.0
[M+CH3COO]- 384.11695 180.1
[M+Na-2H]- 346.07777 168.8
[M]+ 325.10255 171.5
[M]- 325.10365 171.5
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.