CID 19959947

70399-02-9

Structural Information

Molecular Formula

C₉H₁₁BrO₂S

SMILES

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

InChI

InChI=1S/C9H11BrO2S/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3-7H,1-2H3

InChIKey

WQZTWNHNXOSAAR-UHFFFAOYSA-N

Compound name

1-bromo-4-propan-2-ylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 138
Patents: 261.9663 Da
Monoisotopic Mass: 2.8
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]+	262.97358	139.4
[M+Na]+	284.95552	151.9
[M-H]-	260.95902	146.4
[M+NH4]+	280.00012	160.7
[M+K]+	300.92946	140.4
[M+H-H2O]+	244.96356	140.3
[M+HCOO]-	306.96450	155.0
[M+CH3COO]-	320.98015	189.9
[M+Na-2H]-	282.94097	145.1
[M]+	261.96575	160.8
[M]-	261.96685	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe