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 211.7
[M+Na]+ 514.95837 226.5
[M-H]- 490.96187 220.8
[M+NH4]+ 510.00297 225.7
[M+K]+ 530.93231 217.8
[M+H-H2O]+ 474.96641 206.7
[M+HCOO]- 536.96735 209.5
[M+CH3COO]- 550.98300 221.1
[M+Na-2H]- 512.94382 207.0
[M]+ 491.96860 222.0
[M]- 491.96970 222.0
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.