CID 208315

31984-14-2

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)CCl

InChI

InChI=1S/C11H14ClNO3S/c1-9-2-4-11(5-3-9)17(15,16)13-7-6-10(14)8-12/h2-5,13H,6-8H2,1H3

InChIKey

IUZSKKTYNNKUIF-UHFFFAOYSA-N

Compound name

N-(4-chloro-3-oxobutyl)-4-methylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 275.0383 Da
Monoisotopic Mass: 1.5
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]+	276.04558	157.5
[M+Na]+	298.02752	165.4
[M-H]-	274.03102	161.4
[M+NH4]+	293.07212	174.7
[M+K]+	314.00146	160.6
[M+H-H2O]+	258.03556	152.3
[M+HCOO]-	320.03650	171.2
[M+CH3COO]-	334.05215	195.6
[M+Na-2H]-	296.01297	160.5
[M]+	275.03775	162.9
[M]-	275.03885	162.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.