CID 16826

Pentanochlor

Structural Information

Molecular Formula

C₁₃H₁₈ClNO

SMILES

CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl

InChI

InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)

InChIKey

WGVWLKXZBUVUAM-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-methylphenyl)-2-methylpentanamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 15122
Patents: 239.1077 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]+	240.11498	154.8
[M+Na]+	262.09692	162.2
[M-H]-	238.10042	158.4
[M+NH4]+	257.14152	173.5
[M+K]+	278.07086	158.1
[M+H-H2O]+	222.10496	149.6
[M+HCOO]-	284.10590	173.0
[M+CH3COO]-	298.12155	196.5
[M+Na-2H]-	260.08237	156.8
[M]+	239.10715	157.7
[M]-	239.10825	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe