CID 3125824

8-hexylsulfanyl-3-methyl-7-(2-methyl-allyl)-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C16H24N4O2S
SMILES
CCCCCCSC1=NC2=C(N1CC(=C)C)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H24N4O2S/c1-5-6-7-8-9-23-16-17-13-12(20(16)10-11(2)3)14(21)18-15(22)19(13)4/h2,5-10H2,1,3-4H3,(H,18,21,22)
InChIKey
YKKIMQUNXVEDDL-UHFFFAOYSA-N
Compound name
8-hexylsulfanyl-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.162 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16928 180.0
[M+Na]+ 359.15122 191.5
[M-H]- 335.15472 179.0
[M+NH4]+ 354.19582 192.3
[M+K]+ 375.12516 184.5
[M+H-H2O]+ 319.15926 172.4
[M+HCOO]- 381.16020 192.3
[M+CH3COO]- 395.17585 210.0
[M+Na-2H]- 357.13667 177.7
[M]+ 336.16145 187.8
[M]- 336.16255 187.8
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.