CID 22101072

154117-77-8

Structural Information

Molecular Formula

C₉H₉BrO₄S

SMILES

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

InChI

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

InChIKey

DQAABAZUHVDUMR-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-methylsulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
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	140.4
[M+Na]+	314.92972	142.8
[M+NH4]+	309.97432	144.0
[M+K]+	330.90366	143.6
[M-H]-	290.93322	139.2
[M+Na-2H]-	312.91517	143.0
[M]+	291.93995	139.6
[M]-	291.94105	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe