CID 1886177

3-(4-chlorophenyl)-2-[(2,6-dichlorobenzyl)sulfanyl]-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Structural Information

Molecular Formula
C22H15Cl3N2OS2
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC4=C(C=CC=C4Cl)Cl)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H15Cl3N2OS2/c23-12-7-9-13(10-8-12)27-21(28)19-14-3-1-6-18(14)30-20(19)26-22(27)29-11-15-16(24)4-2-5-17(15)25/h2,4-5,7-10H,1,3,6,11H2
InChIKey
WRYQJAILITXWNE-UHFFFAOYSA-N
Compound name
11-(4-chlorophenyl)-10-[(2,6-dichlorophenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.96915 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.97643 212.4
[M+Na]+ 514.95837 230.9
[M+NH4]+ 510.00297 222.4
[M+K]+ 530.93231 218.2
[M-H]- 490.96187 219.0
[M+Na-2H]- 512.94382 219.2
[M]+ 491.96860 219.0
[M]- 491.96970 219.0
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.