CID 98744

70289-38-2

Structural Information

Molecular Formula

C₁₃H₁₇ClO

SMILES

CC(C)C1=CC=C(C=C1)C(=O)CCCCl

InChI

InChI=1S/C13H17ClO/c1-10(2)11-5-7-12(8-6-11)13(15)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3

InChIKey

BGOQEVLEIPPQID-UHFFFAOYSA-N

Compound name

4-chloro-1-(4-propan-2-ylphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 224.09679 Da
Monoisotopic Mass: 3.9
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	149.8
[M+Na]+	247.08601	157.1
[M-H]-	223.08951	153.1
[M+NH4]+	242.13061	169.1
[M+K]+	263.05995	153.0
[M+H-H2O]+	207.09405	144.7
[M+HCOO]-	269.09499	167.0
[M+CH3COO]-	283.11064	191.2
[M+Na-2H]-	245.07146	152.3
[M]+	224.09624	153.1
[M]-	224.09734	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe