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]+ 393.07826 187.3
[M+Na]+ 415.06020 200.3
[M-H]- 391.06370 190.4
[M+NH4]+ 410.10480 197.7
[M+K]+ 431.03414 192.7
[M+H-H2O]+ 375.06824 179.7
[M+HCOO]- 437.06918 195.3
[M+CH3COO]- 451.08483 216.9
[M+Na-2H]- 413.04565 185.2
[M]+ 392.07043 196.2
[M]- 392.07153 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.