CID 67218835

90561-19-6

Structural Information

Molecular Formula

C₉H₁₁BrO₂S

SMILES

CCS(=O)(=O)C1=CC=C(C=C1)CBr

InChI

InChI=1S/C9H11BrO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2,7H2,1H3

InChIKey

PCDCAUSAEZLPSV-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-ethylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 261.9663 Da
Monoisotopic Mass: 2.1
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]+	262.973576	139.4
[M+Na]+	284.955518	152.2
[M-H]-	260.959024	146.4
[M+NH4]+	280.000123	160.8
[M+K]+	300.929458	140.4
[M+H-H2O]+	244.963560	140.3
[M+HCOO]-	306.964501	156.0
[M+CH3COO]-	320.980151	189.1
[M+Na-2H]-	282.940966	146.2
[M]+	261.96575142	161.4
[M]-	261.96684858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe