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 195.7
[M+Na]+ 435.06530 209.6
[M-H]- 411.06880 201.6
[M+NH4]+ 430.10990 205.0
[M+K]+ 451.03924 199.6
[M+H-H2O]+ 395.07334 186.1
[M+HCOO]- 457.07428 205.6
[M+CH3COO]- 471.08993 205.6
[M+Na-2H]- 433.05075 195.9
[M]+ 412.07553 203.3
[M]- 412.07663 203.3
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.