CID 1612608

476484-23-8

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=C(C=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)28-18-10-7-14(26)11-17(18)27/h5-11H,1-4,12H2,(H,28,31)
InChIKey
QRNPQUWLJYQXOW-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-(2,4-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 204.5
[M+Na]+ 615.92928 212.1
[M+NH4]+ 610.97388 209.8
[M+K]+ 631.90322 206.6
[M-H]- 591.93278 209.3
[M+Na-2H]- 613.91473 209.5
[M]+ 592.93951 207.4
[M]- 592.94061 207.4
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.