CID 102439814

Ns00133014

Structural Information

Molecular Formula

C₁₄H₁₆Cl₃NO₂

SMILES

CC1(CCCCC1)C(=O)NC2=CC(=C(C(=C2Cl)Cl)O)Cl

InChI

InChI=1S/C14H16Cl3NO2/c1-14(5-3-2-4-6-14)13(20)18-9-7-8(15)12(19)11(17)10(9)16/h7,19H,2-6H2,1H3,(H,18,20)

InChIKey

AFBYBDIAPRHULN-UHFFFAOYSA-N

Compound name

1-methyl-N-(2,3,5-trichloro-4-hydroxyphenyl)cyclohexane-1-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.02466 Da
Monoisotopic Mass: 5.1
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]+	336.031936	169.2
[M+Na]+	358.013878	177.3
[M-H]-	334.017384	172.8
[M+NH4]+	353.058483	185.7
[M+K]+	373.987818	170.7
[M+H-H2O]+	318.021920	166.0
[M+HCOO]-	380.022861	173.8
[M+CH3COO]-	394.038511	206.2
[M+Na-2H]-	355.999326	169.5
[M]+	335.02411142	168.8
[M]-	335.02520858	168.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.