CID 3120034

313470-40-5

Structural Information

Molecular Formula
C14H22N4O2S
SMILES
CCCCCCN1C2=C(N=C1SCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C14H22N4O2S/c1-4-6-7-8-9-18-10-11(15-14(18)21-5-2)17(3)13(20)16-12(10)19/h4-9H2,1-3H3,(H,16,19,20)
InChIKey
IVOYHXYPXRSSNJ-UHFFFAOYSA-N
Compound name
8-ethylsulfanyl-7-hexyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.14636 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.153636 172.2
[M+Na]+ 333.135578 184.7
[M-H]- 309.139084 171.4
[M+NH4]+ 328.180183 185.8
[M+K]+ 349.109518 178.3
[M+H-H2O]+ 293.143620 164.8
[M+HCOO]- 355.144561 186.1
[M+CH3COO]- 369.160211 204.1
[M+Na-2H]- 331.121026 171.8
[M]+ 310.14581142 180.7
[M]- 310.14690858 180.7
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.