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]+ 453.085646 203.4
[M+Na]+ 475.067588 215.7
[M-H]- 451.071094 212.4
[M+NH4]+ 470.112193 215.9
[M+K]+ 491.041528 205.9
[M+H-H2O]+ 435.075630 195.7
[M+HCOO]- 497.076571 208.2
[M+CH3COO]- 511.092221 212.8
[M+Na-2H]- 473.053036 202.5
[M]+ 452.07782142 210.1
[M]- 452.07891858 210.1
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.