CID 3034554

6559-86-0

Structural Information

Molecular Formula
C13H19N5OS2
SMILES
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3CCCC3
InChI
InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)
InChIKey
KLAIFKHPSDRWRR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(2-pyrrolidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

325.1031 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11038 172.3
[M+Na]+ 348.09232 185.8
[M-H]- 324.09582 174.0
[M+NH4]+ 343.13692 186.2
[M+K]+ 364.06626 178.6
[M+H-H2O]+ 308.10036 166.4
[M+HCOO]- 370.10130 180.0
[M+CH3COO]- 384.11695 182.9
[M+Na-2H]- 346.07777 167.9
[M]+ 325.10255 176.9
[M]- 325.10365 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe