CID 2761054

849035-64-9

Structural Information

Molecular Formula

C₈H₈BrClO₂S

SMILES

CS(=O)(=O)C1=C(C=CC(=C1)Cl)CBr

InChI

InChI=1S/C8H8BrClO2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3

InChIKey

YPJUEZDBZCTJDB-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-chloro-2-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 281.91168 Da
Monoisotopic Mass: 2.3
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]+	282.91896	138.9
[M+Na]+	304.90090	153.8
[M-H]-	280.90440	146.5
[M+NH4]+	299.94550	160.7
[M+K]+	320.87484	140.3
[M+H-H2O]+	264.90894	141.0
[M+HCOO]-	326.90988	151.4
[M+CH3COO]-	340.92553	190.9
[M+Na-2H]-	302.88635	145.4
[M]+	281.91113	162.6
[M]-	281.91223	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe