CID 2776582

57196-63-1

Structural Information

Molecular Formula

C₁₃H₁₇ClO

SMILES

CC1=C(C(=C(C(=C1C)C)C(=O)CCl)C)C

InChI

InChI=1S/C13H17ClO/c1-7-8(2)10(4)13(12(15)6-14)11(5)9(7)3/h6H2,1-5H3

InChIKey

SPPLVERXFNZFAP-UHFFFAOYSA-N

Compound name

2-chloro-1-(2,3,4,5,6-pentamethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.09679 Da
Monoisotopic Mass: 4.1
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]+	225.10407	148.5
[M+Na]+	247.08601	163.7
[M+NH4]+	242.13061	157.5
[M+K]+	263.05995	156.1
[M-H]-	223.08951	151.2
[M+Na-2H]-	245.07146	154.5
[M]+	224.09624	151.9
[M]-	224.09734	151.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.