CID 3110161

313470-25-6

Structural Information

Molecular Formula
C16H24N4O2S
SMILES
CCCCCCCSC1=NC2=C(N1CC=C)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H24N4O2S/c1-4-6-7-8-9-11-23-16-17-13-12(20(16)10-5-2)14(21)18-15(22)19(13)3/h5H,2,4,6-11H2,1,3H3,(H,18,21,22)
InChIKey
HLJDPLLGNYCSGC-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-3-methyl-7-prop-2-enylpurine-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 179.9
[M+Na]+ 359.15122 191.8
[M-H]- 335.15472 178.8
[M+NH4]+ 354.19582 192.3
[M+K]+ 375.12516 184.3
[M+H-H2O]+ 319.15926 172.2
[M+HCOO]- 381.16020 193.3
[M+CH3COO]- 395.17585 209.2
[M+Na-2H]- 357.13667 178.6
[M]+ 336.16145 188.4
[M]- 336.16255 188.4
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.