CID 5123890

402470-63-7

Structural Information

Molecular Formula
C17H17ClN4O3S
SMILES
CC(C(=O)C)SC1=NC2=C(N1CC3=CC=CC=C3Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H17ClN4O3S/c1-9(23)10(2)26-17-19-14-13(15(24)20-16(25)21(14)3)22(17)8-11-6-4-5-7-12(11)18/h4-7,10H,8H2,1-3H3,(H,20,24,25)
InChIKey
WRRSKRILRGRDLX-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.07098 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.078256 187.3
[M+Na]+ 415.060198 200.3
[M-H]- 391.063704 190.4
[M+NH4]+ 410.104803 197.7
[M+K]+ 431.034138 192.7
[M+H-H2O]+ 375.068240 179.7
[M+HCOO]- 437.069181 195.3
[M+CH3COO]- 451.084831 216.9
[M+Na-2H]- 413.045646 185.2
[M]+ 392.07043142 196.2
[M]- 392.07152858 196.2
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.