CID 5027574

476484-26-1

Structural Information

Molecular Formula
C24H19Br2N3O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC(=CC=C5)Br
InChI
InChI=1S/C24H19Br2N3O2S2/c25-14-8-10-17(11-9-14)29-23(31)21-18-6-1-2-7-19(18)33-22(21)28-24(29)32-13-20(30)27-16-5-3-4-15(26)12-16/h3-5,8-12H,1-2,6-7,13H2,(H,27,30)
InChIKey
PMURXLRSCUHCBV-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)-2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.9285 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.93578 179.0
[M+Na]+ 625.91772 189.9
[M-H]- 601.92122 189.5
[M+NH4]+ 620.96232 190.3
[M+K]+ 641.89166 174.1
[M+H-H2O]+ 585.92576 187.7
[M+HCOO]- 647.92670 184.8
[M+CH3COO]- 661.94235 189.9
[M+Na-2H]- 623.90317 183.8
[M]+ 602.92795 215.6
[M]- 602.92905 215.6
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.