CID 1620619

477313-41-0

Structural Information

Molecular Formula
C24H19BrClN3O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=CC=C5Br
InChI
InChI=1S/C24H19BrClN3O2S2/c25-17-6-2-3-7-18(17)27-20(30)13-32-24-28-22-21(16-5-1-4-8-19(16)33-22)23(31)29(24)15-11-9-14(26)10-12-15/h2-3,6-7,9-12H,1,4-5,8,13H2,(H,27,30)
InChIKey
VLTRONKWWPXLMW-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[[3-(4-chlorophenyl)-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

558.97906 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.98634 195.9
[M+Na]+ 581.96828 202.7
[M+NH4]+ 577.01288 201.3
[M+K]+ 597.94222 198.1
[M-H]- 557.97178 200.9
[M+Na-2H]- 579.95373 201.6
[M]+ 558.97851 198.4
[M]- 558.97961 198.4
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.