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 191.2
[M+Na]+ 395.15122 205.9
[M+NH4]+ 390.19582 196.8
[M+K]+ 411.12516 198.6
[M-H]- 371.15472 192.7
[M+Na-2H]- 393.13667 195.7
[M]+ 372.16145 194.2
[M]- 372.16255 194.2
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.