CID 71433172

1379309-82-6

Structural Information

Molecular Formula

C₈H₆BrNO₂S

SMILES

CS(=O)(=O)C1=C(C=C(C=C1)Br)C#N

InChI

InChI=1S/C8H6BrNO2S/c1-13(11,12)8-3-2-7(9)4-6(8)5-10/h2-4H,1H3

InChIKey

JMWPOMUBCLADSB-UHFFFAOYSA-N

Compound name

5-bromo-2-methylsulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
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	132.6
[M+Na]+	281.91949	136.4
[M+NH4]+	276.96409	134.7
[M+K]+	297.89343	133.2
[M-H]-	257.92299	126.6
[M+Na-2H]-	279.90494	134.6
[M]+	258.92972	130.1
[M]-	258.93082	130.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe