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: 77
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]+	262.937206	135.6
[M+Na]+	284.919148	149.6
[M-H]-	260.922654	143.0
[M+NH4]+	279.963753	157.1
[M+K]+	300.893088	137.9
[M+H-H2O]+	244.927190	136.6
[M+HCOO]-	306.928131	152.8
[M+CH3COO]-	320.943781	188.4
[M+Na-2H]-	282.904596	142.5
[M]+	261.92938142	158.2
[M]-	261.93047858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe