CID 86981

Brn 2724411

Structural Information

Molecular Formula

C₁₃H₁₈ClNO

SMILES

CC(=O)CNC(C)(C)CC1=CC=C(C=C1)Cl

InChI

InChI=1S/C13H18ClNO/c1-10(16)9-15-13(2,3)8-11-4-6-12(14)7-5-11/h4-7,15H,8-9H2,1-3H3

InChIKey

LWMGJOOWFUDHTI-UHFFFAOYSA-N

Compound name

1-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.1077 Da
Monoisotopic Mass: 2.8
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	154.9
[M+Na]+	262.096918	162.0
[M-H]-	238.100424	158.3
[M+NH4]+	257.141523	173.4
[M+K]+	278.070858	157.8
[M+H-H2O]+	222.104960	149.8
[M+HCOO]-	284.105901	172.5
[M+CH3COO]-	298.121551	195.5
[M+Na-2H]-	260.082366	159.5
[M]+	239.10715142	157.6
[M]-	239.10824858	157.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.