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]+ 321.137976 174.4
[M+Na]+ 343.119918 188.1
[M-H]- 319.123424 175.5
[M+NH4]+ 338.164523 188.4
[M+K]+ 359.093858 181.5
[M+H-H2O]+ 303.127960 167.2
[M+HCOO]- 365.128901 188.7
[M+CH3COO]- 379.144551 209.4
[M+Na-2H]- 341.105366 172.3
[M]+ 320.13015142 183.5
[M]- 320.13124858 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.