CID 514877

83642-28-8

Structural Information

Molecular Formula

C₁₃H₁₁BrO₃S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)Br

InChI

InChI=1S/C13H11BrO3S/c1-18(15,16)13-8-6-12(7-9-13)17-11-4-2-10(14)3-5-11/h2-9H,1H3

InChIKey

UTOBNWJHJAXJFP-UHFFFAOYSA-N

Compound name

1-(4-bromophenoxy)-4-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 325.96124 Da
Monoisotopic Mass: 3.0
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]+	326.96852	154.6
[M+Na]+	348.95046	167.4
[M-H]-	324.95396	164.6
[M+NH4]+	343.99506	173.3
[M+K]+	364.92440	155.4
[M+H-H2O]+	308.95850	154.5
[M+HCOO]-	370.95944	171.6
[M+CH3COO]-	384.97509	199.3
[M+Na-2H]-	346.93591	161.3
[M]+	325.96069	177.2
[M]-	325.96179	177.2

Literature stripe

literature stripe

Patent stripe

patents stripe