CID 22045909

3-bromo-n-(methylsulfonyl)propanamide

Structural Information

Molecular Formula

C₄H₈BrNO₃S

SMILES

CS(=O)(=O)NC(=O)CCBr

InChI

InChI=1S/C4H8BrNO3S/c1-10(8,9)6-4(7)2-3-5/h2-3H2,1H3,(H,6,7)

InChIKey

WRJVFZPKDWIPOB-UHFFFAOYSA-N

Compound name

3-bromo-N-methylsulfonylpropanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 125
Patents: 228.94083 Da
Monoisotopic Mass: -0.2
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]+	229.94811	130.4
[M+Na]+	251.93005	141.8
[M-H]-	227.93355	133.8
[M+NH4]+	246.97465	152.1
[M+K]+	267.90399	130.8
[M+H-H2O]+	211.93809	130.5
[M+HCOO]-	273.93903	146.8
[M+CH3COO]-	287.95468	184.0
[M+Na-2H]-	249.91550	136.7
[M]+	228.94028	151.2
[M]-	228.94138	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe