CID 3699332

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.97975 165.8
[M+Na]+ 384.96169 179.0
[M-H]- 360.96519 176.3
[M+NH4]+ 380.00629 182.5
[M+K]+ 400.93563 166.1
[M+H-H2O]+ 344.96973 165.0
[M+HCOO]- 406.97067 180.9
[M+CH3COO]- 420.98632 179.7
[M+Na-2H]- 382.94714 167.5
[M]+ 361.97192 186.0
[M]- 361.97302 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.