CID 99722751

1349199-71-8

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)C(=O)CN3CC4=CC=CC=C4

InChI

InChI=1S/C19H20N2O3S/c1-15-7-9-17(10-8-15)25(23,24)21-13-19(14-21)18(22)12-20(19)11-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3

InChIKey

NIUURRMQZVBZSY-UHFFFAOYSA-N

Compound name

1-benzyl-6-(4-methylphenyl)sulfonyl-1,6-diazaspiro[3.3]heptan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.11948 Da
Monoisotopic Mass: 2.2
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]+	357.126756	169.2
[M+Na]+	379.108698	173.7
[M-H]-	355.112204	176.3
[M+NH4]+	374.153303	168.8
[M+K]+	395.082638	175.1
[M+H-H2O]+	339.116740	150.3
[M+HCOO]-	401.117681	179.4
[M+CH3COO]-	415.133331	219.0
[M+Na-2H]-	377.094146	171.5
[M]+	356.11893142	186.6
[M]-	356.12002858	186.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.