CID 1845250

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

Structural Information

Molecular Formula
C24H19BrFN3O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC=CC=C5F
InChI
InChI=1S/C24H19BrFN3O2S2/c25-14-9-11-15(12-10-14)29-23(31)21-16-5-1-4-8-19(16)33-22(21)28-24(29)32-13-20(30)27-18-7-3-2-6-17(18)26/h2-3,6-7,9-12H,1,4-5,8,13H2,(H,27,30)
InChIKey
SPIXNACXZMPTBV-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-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.0086 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.01588 193.8
[M+Na]+ 565.99782 198.8
[M+NH4]+ 561.04242 198.1
[M+K]+ 581.97176 195.1
[M-H]- 542.00132 197.3
[M+Na-2H]- 563.98327 198.6
[M]+ 543.00805 195.2
[M]- 543.00915 195.2
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.