CID 647668

441289-42-5

Structural Information

Molecular Formula
C19H24N4O2S
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(C)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C19H24N4O2S/c1-12(2)11-26-18-20-16-15(17(24)22(5)19(25)21(16)4)23(18)10-14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3
InChIKey
KSBFILJASBFVJH-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

372.162 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.169276 189.8
[M+Na]+ 395.151218 203.2
[M-H]- 371.154724 194.3
[M+NH4]+ 390.195823 201.5
[M+K]+ 411.125158 196.3
[M+H-H2O]+ 355.159260 181.2
[M+HCOO]- 417.160201 203.8
[M+CH3COO]- 431.175851 220.4
[M+Na-2H]- 393.136666 187.4
[M]+ 372.16145142 199.5
[M]- 372.16254858 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.