CID 162523362

6-bromo-2-methanesulfonyl-3-methylpyridine

Structural Information

Molecular Formula

C₇H₈BrNO₂S

SMILES

CC1=C(N=C(C=C1)Br)S(=O)(=O)C

InChI

InChI=1S/C7H8BrNO2S/c1-5-3-4-6(8)9-7(5)12(2,10)11/h3-4H,1-2H3

InChIKey

SWEIEMLGMWCZLW-UHFFFAOYSA-N

Compound name

6-bromo-3-methyl-2-methylsulfonylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 248.9459 Da
Monoisotopic Mass: 1.8
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]+	249.953176	132.5
[M+Na]+	271.935118	146.9
[M-H]-	247.938624	138.8
[M+NH4]+	266.979723	153.4
[M+K]+	287.909058	135.4
[M+H-H2O]+	231.943160	133.2
[M+HCOO]-	293.944101	148.5
[M+CH3COO]-	307.959751	187.0
[M+Na-2H]-	269.920566	139.7
[M]+	248.94535142	154.6
[M]-	248.94644858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe