CID 3699332

329078-51-5

Structural Information

Molecular Formula

C₁₅H₁₁BrN₂O₂S

SMILES

C1C(C(=O)N(C1=O)C2=CC=C(C=C2)Br)SC3=CC=CC=N3

InChI

InChI=1S/C15H11BrN2O2S/c16-10-4-6-11(7-5-10)18-14(19)9-12(15(18)20)21-13-3-1-2-8-17-13/h1-8,12H,9H2

InChIKey

SHAOCAKOPFKTNW-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 361.97247 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	362.979746	165.8
[M+Na]+	384.961688	179.0
[M-H]-	360.965194	176.3
[M+NH4]+	380.006293	182.5
[M+K]+	400.935628	166.1
[M+H-H2O]+	344.969730	165.0
[M+HCOO]-	406.970671	180.9
[M+CH3COO]-	420.986321	179.7
[M+Na-2H]-	382.947136	167.5
[M]+	361.97192142	186.0
[M]-	361.97301858	186.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.