CID 3779126

21886-60-2

Structural Information

Molecular Formula

C₁₁H₁₃ClO

SMILES

CC(C)C1=CC=C(C=C1)C(=O)CCl

InChI

InChI=1S/C11H13ClO/c1-8(2)9-3-5-10(6-4-9)11(13)7-12/h3-6,8H,7H2,1-2H3

InChIKey

PIXDFPQCRLECPL-UHFFFAOYSA-N

Compound name

2-chloro-1-(4-propan-2-ylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 196.06549 Da
Monoisotopic Mass: 3.6
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]+	197.07277	140.2
[M+Na]+	219.05471	148.4
[M-H]-	195.05821	143.9
[M+NH4]+	214.09931	160.7
[M+K]+	235.02865	144.8
[M+H-H2O]+	179.06275	135.6
[M+HCOO]-	241.06369	158.1
[M+CH3COO]-	255.07934	185.2
[M+Na-2H]-	217.04016	143.9
[M]+	196.06494	142.8
[M]-	196.06604	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe