CID 593405

50397-65-4

Structural Information

Molecular Formula

C₉H₉BrO₄S

SMILES

COC(=O)CS(=O)(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C9H9BrO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3

InChIKey

CNEVNTZDQZVZGP-UHFFFAOYSA-N

Compound name

methyl 2-(4-bromophenyl)sulfonylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 291.9405 Da
Monoisotopic Mass: 1.8
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	140.6
[M+Na]+	314.92972	142.7
[M+NH4]+	309.97432	144.2
[M+K]+	330.90366	143.3
[M-H]-	290.93322	139.4
[M+Na-2H]-	312.91517	143.4
[M]+	291.93995	139.7
[M]-	291.94105	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe