CID 121277692

1906860-56-7

Structural Information

Molecular Formula

C₉H₁₀BrNOS

SMILES

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

InChI

InChI=1S/C9H10BrNOS/c10-8-2-4-9(5-3-8)13(12)7-1-6-11-13/h2-5H,1,6-7H2

InChIKey

IXVWGNRLFQDXEW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	259.97392	137.7
[M+Na]+	281.95586	151.7
[M-H]-	257.95936	146.8
[M+NH4]+	277.00046	161.6
[M+K]+	297.92980	140.4
[M+H-H2O]+	241.96390	139.0
[M+HCOO]-	303.96484	155.6
[M+CH3COO]-	317.98049	154.1
[M+Na-2H]-	279.94131	144.2
[M]+	258.96609	157.9
[M]-	258.96719	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe