CID 988302

8-((2-chloro-6-fluorobenzyl)thio)-7-isopentyl-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C18H20ClFN4O2S
SMILES
CC(C)CCN1C2=C(N=C1SCC3=C(C=CC=C3Cl)F)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H20ClFN4O2S/c1-10(2)7-8-24-14-15(23(3)17(26)22-16(14)25)21-18(24)27-9-11-12(19)5-4-6-13(11)20/h4-6,10H,7-9H2,1-3H3,(H,22,25,26)
InChIKey
OIKSJGWYNZQZGD-UHFFFAOYSA-N
Compound name
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.09796 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10524 192.5
[M+Na]+ 433.08718 206.3
[M-H]- 409.09068 194.2
[M+NH4]+ 428.13178 202.7
[M+K]+ 449.06112 197.3
[M+H-H2O]+ 393.09522 183.7
[M+HCOO]- 455.09616 199.7
[M+CH3COO]- 469.11181 202.1
[M+Na-2H]- 431.07263 189.4
[M]+ 410.09741 201.0
[M]- 410.09851 201.0
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.