CID 13089866

2297-24-7

Structural Information

Molecular Formula

C₇H₇BrO₃S

SMILES

COC1=CC=C(C=C1)S(=O)(=O)Br

InChI

InChI=1S/C7H7BrO3S/c1-11-6-2-4-7(5-3-6)12(8,9)10/h2-5H,1H3

InChIKey

YSFCREAOVCDYCH-UHFFFAOYSA-N

Compound name

4-methoxybenzenesulfonyl bromide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 249.92993 Da
Monoisotopic Mass: 1.7
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]+	250.93721	133.5
[M+Na]+	272.91915	146.9
[M-H]-	248.92265	140.7
[M+NH4]+	267.96375	155.2
[M+K]+	288.89309	135.9
[M+H-H2O]+	232.92719	134.4
[M+HCOO]-	294.92813	150.9
[M+CH3COO]-	308.94378	185.4
[M+Na-2H]-	270.90460	141.3
[M]+	249.92938	156.0
[M]-	249.93048	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe