CID 40989

54091-06-4

Structural Information

Molecular Formula

C₇H₆BrClO₂S

SMILES

C1=CC(=CC=C1S(=O)(=O)CCl)Br

InChI

InChI=1S/C7H6BrClO2S/c8-6-1-3-7(4-2-6)12(10,11)5-9/h1-4H,5H2

InChIKey

AHXUVTKVCMOKIX-UHFFFAOYSA-N

Compound name

1-bromo-4-(chloromethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 4043
Patents: 267.89603 Da
Monoisotopic Mass: 1.9
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]+	268.90331	135.2
[M+Na]+	290.88525	149.8
[M-H]-	266.88875	142.7
[M+NH4]+	285.92985	157.3
[M+K]+	306.85919	136.5
[M+H-H2O]+	250.89329	137.4
[M+HCOO]-	312.89423	148.2
[M+CH3COO]-	326.90988	187.1
[M+Na-2H]-	288.87070	142.8
[M]+	267.89548	158.2
[M]-	267.89658	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe