CID 177797636

1-(3-bromophenyl)-4,5-dihydro-3h-1lambda6,2-thiazol-1-one

Structural Information

Molecular Formula

C₉H₁₀BrNOS

SMILES

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

InChI

InChI=1S/C9H10BrNOS/c10-8-3-1-4-9(7-8)13(12)6-2-5-11-13/h1,3-4,7H,2,5-6H2

InChIKey

NEHJMNAVJDBJAG-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)-4,5-dihydro-3H-1,2-thiazole 1-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.96664 Da
Monoisotopic Mass: 2.7
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]+	259.973916	137.7
[M+Na]+	281.955858	151.7
[M-H]-	257.959364	146.8
[M+NH4]+	277.000463	161.6
[M+K]+	297.929798	140.4
[M+H-H2O]+	241.963900	139.0
[M+HCOO]-	303.964841	155.6
[M+CH3COO]-	317.980491	154.1
[M+Na-2H]-	279.941306	144.2
[M]+	258.96609142	157.9
[M]-	258.96718858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.