CID 115382108

1383826-63-8

Structural Information

Molecular Formula

C₉H₉BrO₄S

SMILES

CCS(=O)(=O)C1=C(C=CC(=C1)Br)C(=O)O

InChI

InChI=1S/C9H9BrO4S/c1-2-15(13,14)8-5-6(10)3-4-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)

InChIKey

CITBBNNZZWFJBO-UHFFFAOYSA-N

Compound name

4-bromo-2-ethylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 291.9405 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]+	292.94778	141.2
[M+Na]+	314.92972	143.1
[M+NH4]+	309.97432	144.4
[M+K]+	330.90366	144.1
[M-H]-	290.93322	139.5
[M+Na-2H]-	312.91517	143.2
[M]+	291.93995	140.1
[M]-	291.94105	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe