CID 5895505

7-(4-chlorobenzyl)-8-{[(2z)-3-chloro-2-butenyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C18H18Cl2N4O2S
SMILES
C/C(=C/CSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)N(C(=O)N2C)C)/Cl
InChI
InChI=1S/C18H18Cl2N4O2S/c1-11(19)8-9-27-17-21-15-14(16(25)23(3)18(26)22(15)2)24(17)10-12-4-6-13(20)7-5-12/h4-8H,9-10H2,1-3H3/b11-8-
InChIKey
MYBJCODJQYZTEA-FLIBITNWSA-N
Compound name
8-[(Z)-3-chlorobut-2-enyl]sulfanyl-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.05276 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.06004 194.9
[M+Na]+ 447.04198 209.4
[M-H]- 423.04548 198.6
[M+NH4]+ 442.08658 205.7
[M+K]+ 463.01592 200.6
[M+H-H2O]+ 407.05002 187.0
[M+HCOO]- 469.05096 199.6
[M+CH3COO]- 483.06661 204.9
[M+Na-2H]- 445.02743 191.9
[M]+ 424.05221 206.0
[M]- 424.05331 206.0
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.