CID 458634

3560-47-2

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCNC(=O)C

InChI

InChI=1S/C11H16N2O3S/c1-9-3-5-11(6-4-9)17(15,16)13-8-7-12-10(2)14/h3-6,13H,7-8H2,1-2H3,(H,12,14)

InChIKey

PTBWCCBXNAHVBI-UHFFFAOYSA-N

Compound name

N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 256.08817 Da
Monoisotopic Mass: 0.6
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]+	257.095446	155.8
[M+Na]+	279.077388	162.1
[M-H]-	255.080894	159.4
[M+NH4]+	274.121993	172.5
[M+K]+	295.051328	159.0
[M+H-H2O]+	239.085430	149.1
[M+HCOO]-	301.086371	174.8
[M+CH3COO]-	315.102021	196.3
[M+Na-2H]-	277.062836	159.6
[M]+	256.08762142	158.2
[M]-	256.08871858	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe