CID 1887244

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

Structural Information

Molecular Formula
C22H16Cl2N2OS2
SMILES
C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC4=CC=CC=C4Cl)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H16Cl2N2OS2/c23-14-8-10-15(11-9-14)26-21(27)19-16-5-3-7-18(16)29-20(19)25-22(26)28-12-13-4-1-2-6-17(13)24/h1-2,4,6,8-11H,3,5,7,12H2
InChIKey
JMHPMECOKVKRTI-UHFFFAOYSA-N
Compound name
11-(4-chlorophenyl)-10-[(2-chlorophenyl)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

458.00812 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.01540 202.7
[M+Na]+ 480.99734 221.1
[M+NH4]+ 476.04194 213.2
[M+K]+ 496.97128 208.9
[M-H]- 457.00084 209.8
[M+Na-2H]- 478.98279 210.6
[M]+ 458.00757 209.2
[M]- 458.00867 209.2
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.