CID 4236938

2-(2-chloro-phenyl)-2-methylamino-6-thiophen-2-ylmethylene-cyclohexanone

Structural Information

Molecular Formula

C₁₈H₁₈ClNOS

SMILES

CNC1(CCCC(=CC2=CC=CS2)C1=O)C3=CC=CC=C3Cl

InChI

InChI=1S/C18H18ClNOS/c1-20-18(15-8-2-3-9-16(15)19)10-4-6-13(17(18)21)12-14-7-5-11-22-14/h2-3,5,7-9,11-12,20H,4,6,10H2,1H3

InChIKey

KQBLYDZKTIEVTF-UHFFFAOYSA-N

Compound name

2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.07977 Da
Monoisotopic Mass: 4.3
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]+	332.087046	177.3
[M+Na]+	354.068988	185.1
[M-H]-	330.072494	186.9
[M+NH4]+	349.113593	196.0
[M+K]+	370.042928	177.6
[M+H-H2O]+	314.077030	171.0
[M+HCOO]-	376.077971	190.4
[M+CH3COO]-	390.093621	188.3
[M+Na-2H]-	352.054436	176.6
[M]+	331.07922142	177.2
[M]-	331.08031858	177.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.