CID 3097620

313665-34-8

Structural Information

Molecular Formula
C13H19N5O3S
SMILES
CCCCCN1C2=C(N=C1SCC(=O)N)N(C(=O)NC2=O)C
InChI
InChI=1S/C13H19N5O3S/c1-3-4-5-6-18-9-10(15-13(18)22-7-8(14)19)17(2)12(21)16-11(9)20/h3-7H2,1-2H3,(H2,14,19)(H,16,20,21)
InChIKey
DKIUIUVGJRXOEH-UHFFFAOYSA-N
Compound name
2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12085 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12813 174.2
[M+Na]+ 348.11007 185.8
[M-H]- 324.11357 173.2
[M+NH4]+ 343.15467 186.2
[M+K]+ 364.08401 179.6
[M+H-H2O]+ 308.11811 166.8
[M+HCOO]- 370.11905 188.1
[M+CH3COO]- 384.13470 208.0
[M+Na-2H]- 346.09552 173.4
[M]+ 325.12030 180.8
[M]- 325.12140 180.8
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.