CID 12544217

2-(3-bromophenyl)isothiazolidine 1,1-dioxide

Structural Information

Molecular Formula

C₉H₁₀BrNO₂S

SMILES

C1CN(S(=O)(=O)C1)C2=CC(=CC=C2)Br

InChI

InChI=1S/C9H10BrNO2S/c10-8-3-1-4-9(7-8)11-5-2-6-14(11,12)13/h1,3-4,7H,2,5-6H2

InChIKey

PDZFOXCQQCMSHZ-UHFFFAOYSA-N

Compound name

2-(3-bromophenyl)-1,2-thiazolidine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 274.96155 Da
Monoisotopic Mass: 1.9
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]+	275.968826	140.9
[M+Na]+	297.950768	154.7
[M-H]-	273.954274	149.9
[M+NH4]+	292.995373	164.1
[M+K]+	313.924708	143.5
[M+H-H2O]+	257.958810	142.2
[M+HCOO]-	319.959751	157.7
[M+CH3COO]-	333.975401	188.4
[M+Na-2H]-	295.936216	146.1
[M]+	274.96100142	160.8
[M]-	274.96209858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe