CID 23715

Monalide

Structural Information

Molecular Formula

C₁₃H₁₈ClNO

SMILES

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

InChI

InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)

InChIKey

KXGYBSNVFXBPNO-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-2,2-dimethylpentanamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 8575
Patents: 239.1077 Da
Monoisotopic Mass: 3.8
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]+	240.114976	155.2
[M+Na]+	262.096918	162.3
[M-H]-	238.100424	158.6
[M+NH4]+	257.141523	173.8
[M+K]+	278.070858	158.1
[M+H-H2O]+	222.104960	150.1
[M+HCOO]-	284.105901	172.8
[M+CH3COO]-	298.121551	194.8
[M+Na-2H]-	260.082366	159.7
[M]+	239.10715142	157.8
[M]-	239.10824858	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe