CID 4384081

Ck-548

Structural Information

Molecular Formula

C₁₅H₁₁BrClNO₂S

SMILES

C1C(=O)N(C(S1)C2=CC(=CC=C2)Br)C3=C(C=CC(=C3)Cl)O

InChI

InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2

InChIKey

KEGQNJITMFBVAC-UHFFFAOYSA-N

Compound name

2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 7
Patents: 382.93823 Da
Monoisotopic Mass: 4.3
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]+	383.94551	170.0
[M+Na]+	405.92745	184.1
[M-H]-	381.93095	180.8
[M+NH4]+	400.97205	187.7
[M+K]+	421.90139	169.6
[M+H-H2O]+	365.93549	170.7
[M+HCOO]-	427.93643	180.2
[M+CH3COO]-	441.95208	183.8
[M+Na-2H]-	403.91290	170.4
[M]+	382.93768	191.0
[M]-	382.93878	191.0

Literature stripe

literature stripe

Patent stripe

patents stripe