CID 132371513

2001951-51-3

Structural Information

Molecular Formula

C₁₁H₁₃BrO₃S

SMILES

C1CS(=O)(=O)CCC1OC2=CC=C(C=C2)Br

InChI

InChI=1S/C11H13BrO3S/c12-9-1-3-10(4-2-9)15-11-5-7-16(13,14)8-6-11/h1-4,11H,5-8H2

InChIKey

PAAFHJDGXKZVNT-UHFFFAOYSA-N

Compound name

4-(4-bromophenoxy)thiane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 303.97687 Da
Monoisotopic Mass: 2.5
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]+	304.984146	147.4
[M+Na]+	326.966088	158.6
[M-H]-	302.969594	156.6
[M+NH4]+	322.010693	168.5
[M+K]+	342.940028	147.5
[M+H-H2O]+	286.974130	148.2
[M+HCOO]-	348.975071	162.5
[M+CH3COO]-	362.990721	193.9
[M+Na-2H]-	324.951536	153.2
[M]+	303.97632142	166.5
[M]-	303.97741858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe