CID 1890644

2-[(3-chlorobenzyl)sulfanyl]-3-(4-methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C24H21ClN2OS2
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC(=CC=C4)Cl)SC5=C3CCCC5
InChI
InChI=1S/C24H21ClN2OS2/c1-15-9-11-18(12-10-15)27-23(28)21-19-7-2-3-8-20(19)30-22(21)26-24(27)29-14-16-5-4-6-17(25)13-16/h4-6,9-13H,2-3,7-8,14H2,1H3
InChIKey
CJPDAJCWHJJRNS-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.07837 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.08565 201.2
[M+Na]+ 475.06759 220.0
[M+NH4]+ 470.11219 211.8
[M+K]+ 491.04153 206.2
[M-H]- 451.07109 209.3
[M+Na-2H]- 473.05304 210.4
[M]+ 452.07782 207.9
[M]- 452.07892 207.9
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.