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: 15
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	143.8
[M+Na]+	314.92972	156.2
[M-H]-	290.93322	149.5
[M+NH4]+	309.97432	163.1
[M+K]+	330.90366	144.3
[M+H-H2O]+	274.93776	144.4
[M+HCOO]-	336.93870	158.3
[M+CH3COO]-	350.95435	191.6
[M+Na-2H]-	312.91517	148.8
[M]+	291.93995	165.6
[M]-	291.94105	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe