CID 981770

313470-82-5

Structural Information

Molecular Formula
C20H17ClN4O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H17ClN4O2S/c1-24-17-16(18(26)23-19(24)27)25(11-13-7-9-15(21)10-8-13)20(22-17)28-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,23,26,27)
InChIKey
JMIPNHIXDRVTRO-UHFFFAOYSA-N
Compound name
8-benzylsulfanyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.07608 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08336 196.5
[M+Na]+ 435.06530 215.2
[M+NH4]+ 430.10990 203.5
[M+K]+ 451.03924 205.3
[M-H]- 411.06880 201.1
[M+Na-2H]- 433.05075 205.1
[M]+ 412.07553 201.4
[M]- 412.07663 201.4
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.