CID 1151802

Alpha-acetolactate decarboxylase

Structural Information

Molecular Formula

C₂₁H₂₅N₃O₃S

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3CC4=CC=CC=C4C3

InChI

InChI=1S/C21H25N3O3S/c1-16(25)22-19-6-8-21(9-7-19)28(26,27)24-12-10-23(11-13-24)20-14-17-4-2-3-5-18(17)15-20/h2-9,20H,10-15H2,1H3,(H,22,25)

InChIKey

KYLPQCURLYFTQK-UHFFFAOYSA-N

Compound name

N-[4-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 87
References: 0
Patents: 399.16165 Da
Monoisotopic Mass: 2.1
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]+	400.168926	193.9
[M+Na]+	422.150868	198.6
[M-H]-	398.154374	200.9
[M+NH4]+	417.195473	204.5
[M+K]+	438.124808	193.2
[M+H-H2O]+	382.158910	185.0
[M+HCOO]-	444.159851	204.2
[M+CH3COO]-	458.175501	201.8
[M+Na-2H]-	420.136316	193.8
[M]+	399.16110142	191.8
[M]-	399.16219858	191.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.