CID 1612968

2-{[3-(4-bromophenyl)-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl]sulfanyl}-n-(3,4-dichlorophenyl)acetamide

Structural Information

Molecular Formula
C24H18BrCl2N3O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C24H18BrCl2N3O2S2/c25-13-5-8-15(9-6-13)30-23(32)21-16-3-1-2-4-19(16)34-22(21)29-24(30)33-12-20(31)28-14-7-10-17(26)18(27)11-14/h5-11H,1-4,12H2,(H,28,31)
InChIKey
WHOVITUHDNEUPP-UHFFFAOYSA-N
Compound name
2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.94006 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.94734 204.6
[M+Na]+ 615.92928 218.9
[M-H]- 591.93278 215.5
[M+NH4]+ 610.97388 216.1
[M+K]+ 631.90322 203.8
[M+H-H2O]+ 575.93732 205.4
[M+HCOO]- 637.93826 204.1
[M+CH3COO]- 651.95391 215.0
[M+Na-2H]- 613.91473 206.7
[M]+ 592.93951 230.3
[M]- 592.94061 230.3
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.