CID 3120056

7-hexyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione

Structural Information

Molecular Formula
C15H22N4O2S
SMILES
CCCCCCN1C2=C(N=C1SCC=C)N(C(=O)NC2=O)C
InChI
InChI=1S/C15H22N4O2S/c1-4-6-7-8-9-19-11-12(16-15(19)22-10-5-2)18(3)14(21)17-13(11)20/h5H,2,4,6-10H2,1,3H3,(H,17,20,21)
InChIKey
OTDVNLTYMMNEQM-UHFFFAOYSA-N
Compound name
7-hexyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.14636 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.153636 175.7
[M+Na]+ 345.135578 188.1
[M-H]- 321.139084 174.8
[M+NH4]+ 340.180183 188.7
[M+K]+ 361.109518 180.7
[M+H-H2O]+ 305.143620 168.1
[M+HCOO]- 367.144561 189.4
[M+CH3COO]- 381.160211 206.2
[M+Na-2H]- 343.121026 174.8
[M]+ 322.14581142 183.8
[M]- 322.14690858 183.8
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.