CID 613538

2-(4-bromobenzenesulfonyl)acetonitrile

Structural Information

Molecular Formula

C₈H₆BrNO₂S

SMILES

C1=CC(=CC=C1S(=O)(=O)CC#N)Br

InChI

InChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2

InChIKey

KSKSEVVFIOHIAT-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)sulfonylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 50
Patents: 258.93027 Da
Monoisotopic Mass: 1.6
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]+	259.93755	142.7
[M+Na]+	281.91949	157.7
[M-H]-	257.92299	148.5
[M+NH4]+	276.96409	162.0
[M+K]+	297.89343	146.0
[M+H-H2O]+	241.92753	136.7
[M+HCOO]-	303.92847	158.6
[M+CH3COO]-	317.94412	198.7
[M+Na-2H]-	279.90494	149.1
[M]+	258.92972	157.2
[M]-	258.93082	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe