CID 3034549

6493-46-5

Structural Information

Molecular Formula
C14H21N5OS2
SMILES
CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3CCCCC3
InChI
InChI=1S/C14H21N5OS2/c1-17-11-10(12(21)18(2)14(17)20)15-13(16-11)22-9-8-19-6-4-3-5-7-19/h3-9H2,1-2H3,(H,15,16)
InChIKey
KRNRCKVBLPHZPG-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(2-piperidin-1-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.11874 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12602 175.4
[M+Na]+ 362.10796 187.1
[M-H]- 338.11146 175.7
[M+NH4]+ 357.15256 186.4
[M+K]+ 378.08190 178.7
[M+H-H2O]+ 322.11600 168.3
[M+HCOO]- 384.11694 180.2
[M+CH3COO]- 398.13259 184.5
[M+Na-2H]- 360.09341 172.7
[M]+ 339.11819 177.5
[M]- 339.11929 177.5
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.