CID 613538

126891-45-0

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: 55
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	133.6
[M+Na]+	281.91949	137.1
[M+NH4]+	276.96409	135.6
[M+K]+	297.89343	133.7
[M-H]-	257.92299	127.5
[M+Na-2H]-	279.90494	135.7
[M]+	258.92972	131.0
[M]-	258.93082	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe