CID 987894

384801-04-1

Structural Information

Molecular Formula
C19H24N4O2S
SMILES
CC1=CC(=CC=C1)CSC2=NC3=C(N2CCC(C)C)C(=O)NC(=O)N3C
InChI
InChI=1S/C19H24N4O2S/c1-12(2)8-9-23-15-16(22(4)18(25)21-17(15)24)20-19(23)26-11-14-7-5-6-13(3)10-14/h5-7,10,12H,8-9,11H2,1-4H3,(H,21,24,25)
InChIKey
HMJGUVKOIGAGQH-UHFFFAOYSA-N
Compound name
3-methyl-7-(3-methylbutyl)-8-[(3-methylphenyl)methylsulfanyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 189.7
[M+Na]+ 395.15122 201.9
[M-H]- 371.15472 192.5
[M+NH4]+ 390.19582 200.4
[M+K]+ 411.12516 194.1
[M+H-H2O]+ 355.15926 181.2
[M+HCOO]- 417.16020 202.3
[M+CH3COO]- 431.17585 216.8
[M+Na-2H]- 393.13667 187.7
[M]+ 372.16145 197.2
[M]- 372.16255 197.2
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.