CID 2761076

4-bromo-2-(methylsulfonyl)benzaldehyde

Structural Information

Molecular Formula

C₈H₇BrO₃S

SMILES

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

InChI

InChI=1S/C8H7BrO3S/c1-13(11,12)8-4-7(9)3-2-6(8)5-10/h2-5H,1H3

InChIKey

KMXMXSSAUZKLCE-UHFFFAOYSA-N

Compound name

4-bromo-2-methylsulfonylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 261.92993 Da
Monoisotopic Mass: 1.3
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]+	262.93721	134.5
[M+Na]+	284.91915	137.8
[M+NH4]+	279.96375	138.8
[M+K]+	300.89309	137.6
[M-H]-	260.92265	134.0
[M+Na-2H]-	282.90460	137.9
[M]+	261.92938	134.0
[M]-	261.93048	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe