CID 3132415

488119-83-1

Structural Information

Molecular Formula
C15H20N4O2S
SMILES
CC=CCSC1=NC2=C(N1CC(=C)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C15H20N4O2S/c1-6-7-8-22-14-16-12-11(19(14)9-10(2)3)13(20)18(5)15(21)17(12)4/h6-7H,2,8-9H2,1,3-5H3
InChIKey
BIFKETJAOWNJNL-UHFFFAOYSA-N
Compound name
8-but-2-enylsulfanyl-1,3-dimethyl-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.1307 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13798 174.4
[M+Na]+ 343.11992 188.1
[M-H]- 319.12342 175.5
[M+NH4]+ 338.16452 188.4
[M+K]+ 359.09386 181.5
[M+H-H2O]+ 303.12796 167.2
[M+HCOO]- 365.12890 188.7
[M+CH3COO]- 379.14455 209.4
[M+Na-2H]- 341.10537 172.3
[M]+ 320.13015 183.5
[M]- 320.13125 183.5
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.