CID 73755190

Az 12216052

Structural Information

Molecular Formula

C₁₉H₂₂BrNOS

SMILES

CCC(C)C1=CC=C(C=C1)NC(=O)CSCC2=CC=C(C=C2)Br

InChI

InChI=1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)

InChIKey

QKUYZJOTWYRWNF-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)methylsulfanyl]-N-(4-butan-2-ylphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 2
Patents: 391.06055 Da
Monoisotopic Mass: 5.6
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]+	392.06783	178.3
[M+Na]+	414.04977	186.7
[M-H]-	390.05327	186.7
[M+NH4]+	409.09437	193.9
[M+K]+	430.02371	173.0
[M+H-H2O]+	374.05781	176.3
[M+HCOO]-	436.05875	193.0
[M+CH3COO]-	450.07440	217.8
[M+Na-2H]-	412.03522	179.5
[M]+	391.06000	199.2
[M]-	391.06110	199.2

Literature stripe

literature stripe

Patent stripe

patents stripe