CID 41952

Ethanone, 2-(methyl(phenylmethyl)amino)-1-(4-(methylsulfonyl)phenyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₇H₁₉NO₃S

SMILES

CN(CC1=CC=CC=C1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C17H19NO3S/c1-18(12-14-6-4-3-5-7-14)13-17(19)15-8-10-16(11-9-15)22(2,20)21/h3-11H,12-13H2,1-2H3

InChIKey

MFVUONBNUBZROA-UHFFFAOYSA-N

Compound name

2-[benzyl(methyl)amino]-1-(4-methylsulfonylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.10855 Da
Monoisotopic Mass: 2.4
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]+	318.115826	172.8
[M+Na]+	340.097768	179.0
[M-H]-	316.101274	180.6
[M+NH4]+	335.142373	187.5
[M+K]+	356.071708	175.6
[M+H-H2O]+	300.105810	164.7
[M+HCOO]-	362.106751	191.0
[M+CH3COO]-	376.122401	209.0
[M+Na-2H]-	338.083216	175.3
[M]+	317.10800142	177.0
[M]-	317.10909858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.