CID 983527

332149-63-0

Structural Information

Molecular Formula
C21H19ClN4O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC3=CC=CC=C3Cl)CCC4=CC=CC=C4
InChI
InChI=1S/C21H19ClN4O2S/c1-25-18-17(19(27)24-20(25)28)26(12-11-14-7-3-2-4-8-14)21(23-18)29-13-15-9-5-6-10-16(15)22/h2-10H,11-13H2,1H3,(H,24,27,28)
InChIKey
UUHOKBCMHLMXRK-UHFFFAOYSA-N
Compound name
8-[(2-chlorophenyl)methylsulfanyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.09174 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.09902 199.8
[M+Na]+ 449.08096 213.2
[M-H]- 425.08446 205.5
[M+NH4]+ 444.12556 208.6
[M+K]+ 465.05490 203.1
[M+H-H2O]+ 409.08900 190.1
[M+HCOO]- 471.08994 209.4
[M+CH3COO]- 485.10559 209.3
[M+Na-2H]- 447.06641 199.6
[M]+ 426.09119 207.8
[M]- 426.09229 207.8
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.