CID 2876212

326920-95-0

Structural Information

Molecular Formula
C16H11BrClNO2S
SMILES
C1C(C(=O)N(C1=O)C2=CC=C(C=C2)Br)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11BrClNO2S/c17-10-1-5-12(6-2-10)19-15(20)9-14(16(19)21)22-13-7-3-11(18)4-8-13/h1-8,14H,9H2
InChIKey
PAXQRNUAUHOIED-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.93823 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.94551 173.5
[M+Na]+ 417.92745 187.9
[M-H]- 393.93095 185.4
[M+NH4]+ 412.97205 191.3
[M+K]+ 433.90139 173.5
[M+H-H2O]+ 377.93549 173.7
[M+HCOO]- 439.93643 184.9
[M+CH3COO]- 453.95208 187.6
[M+Na-2H]- 415.91290 173.7
[M]+ 394.93768 195.8
[M]- 394.93878 195.8
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.