CID 988007

376623-53-9

Structural Information

Molecular Formula
C19H24N4O2S
SMILES
CC(C)CCN1C2=C(N=C1SCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C19H24N4O2S/c1-13(2)10-11-23-15-16(21(3)19(25)22(4)17(15)24)20-18(23)26-12-14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3
InChIKey
OPVWONMPDCWLHQ-UHFFFAOYSA-N
Compound name
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.162 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.169276 189.7
[M+Na]+ 395.151218 202.2
[M-H]- 371.154724 193.7
[M+NH4]+ 390.195823 201.0
[M+K]+ 411.125158 195.3
[M+H-H2O]+ 355.159260 180.7
[M+HCOO]- 417.160201 203.7
[M+CH3COO]- 431.175851 219.1
[M+Na-2H]- 393.136666 187.9
[M]+ 372.16145142 198.9
[M]- 372.16254858 198.9
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.