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]+ 373.16928 189.8
[M+Na]+ 395.15122 203.2
[M-H]- 371.15472 194.3
[M+NH4]+ 390.19582 201.5
[M+K]+ 411.12516 196.3
[M+H-H2O]+ 355.15926 181.2
[M+HCOO]- 417.16020 203.8
[M+CH3COO]- 431.17585 220.4
[M+Na-2H]- 393.13667 187.4
[M]+ 372.16145 199.5
[M]- 372.16255 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.