CID 165361452

A7h92c7qr9

Structural Information

Molecular Formula

C₁₇H₁₉NOS

SMILES

CC(C(=O)C1=CC=C(C=C1)SC)NCC2=CC=CC=C2

InChI

InChI=1S/C17H19NOS/c1-13(18-12-14-6-4-3-5-7-14)17(19)15-8-10-16(20-2)11-9-15/h3-11,13,18H,12H2,1-2H3

InChIKey

BLPODMGHNWNNJH-UHFFFAOYSA-N

Compound name

2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.11874 Da
Monoisotopic Mass: 3.6
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]+	286.126016	166.4
[M+Na]+	308.107958	171.6
[M-H]-	284.111464	172.6
[M+NH4]+	303.152563	182.0
[M+K]+	324.081898	166.9
[M+H-H2O]+	268.116000	158.5
[M+HCOO]-	330.116941	183.9
[M+CH3COO]-	344.132591	203.6
[M+Na-2H]-	306.093406	167.5
[M]+	285.11819142	167.9
[M]-	285.11928858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.