CID 16075466

Benzo[b]thiophene-2-carboxamide, n-[2-(3-bromophenyl)-3-chloro-4-oxocyclobutyl]-3-chloro-5-phenoxy-

Structural Information

Molecular Formula
C25H16BrCl2NO3S
SMILES
C1=CC=C(C=C1)OC2=CC3=C(C=C2)SC(=C3Cl)C(=O)NC4C(C(C4=O)Cl)C5=CC(=CC=C5)Br
InChI
InChI=1S/C25H16BrCl2NO3S/c26-14-6-4-5-13(11-14)19-21(28)23(30)22(19)29-25(31)24-20(27)17-12-16(9-10-18(17)33-24)32-15-7-2-1-3-8-15/h1-12,19,21-22H,(H,29,31)
InChIKey
PPDOBOZMZIHQNE-UHFFFAOYSA-N
Compound name
N-[2-(3-bromophenyl)-3-chloro-4-oxocyclobutyl]-3-chloro-5-phenoxy-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.9411 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.94838 198.8
[M+Na]+ 581.93032 210.9
[M-H]- 557.93382 213.6
[M+NH4]+ 576.97492 206.5
[M+K]+ 597.90426 199.8
[M+H-H2O]+ 541.93836 193.0
[M+HCOO]- 603.93930 206.1
[M+CH3COO]- 617.95495 210.1
[M+Na-2H]- 579.91577 198.7
[M]+ 558.94055 232.3
[M]- 558.94165 232.3
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.