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]+ 323.15364 175.7
[M+Na]+ 345.13558 188.1
[M-H]- 321.13908 174.8
[M+NH4]+ 340.18018 188.7
[M+K]+ 361.10952 180.7
[M+H-H2O]+ 305.14362 168.1
[M+HCOO]- 367.14456 189.4
[M+CH3COO]- 381.16021 206.2
[M+Na-2H]- 343.12103 174.8
[M]+ 322.14581 183.8
[M]- 322.14691 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.