CID 3132412

1,3-dimethyl-7-(2-methylprop-2-en-1-yl)-8-(pentylsulfanyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C16H24N4O2S
SMILES
CCCCCSC1=NC2=C(N1CC(=C)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C16H24N4O2S/c1-6-7-8-9-23-15-17-13-12(20(15)10-11(2)3)14(21)19(5)16(22)18(13)4/h2,6-10H2,1,3-5H3
InChIKey
SXCLGRQFRJUHMI-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-pentylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.162 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16928 179.4
[M+Na]+ 359.15122 192.3
[M-H]- 335.15472 180.2
[M+NH4]+ 354.19582 192.8
[M+K]+ 375.12516 186.1
[M+H-H2O]+ 319.15926 171.9
[M+HCOO]- 381.16020 193.2
[M+CH3COO]- 395.17585 213.7
[M+Na-2H]- 357.13667 176.9
[M]+ 336.16145 189.6
[M]- 336.16255 189.6
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.