CID 17245124

944890-18-0

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

CC(C)OC1=C(C=C(C=C1)C(=O)C)Cl

InChI

InChI=1S/C11H13ClO2/c1-7(2)14-11-5-4-9(8(3)13)6-10(11)12/h4-7H,1-3H3

InChIKey

KTKDBLMLMCAZLT-UHFFFAOYSA-N

Compound name

1-(3-chloro-4-propan-2-yloxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 212.06041 Da
Monoisotopic Mass: 3.2
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]+	213.067686	142.2
[M+Na]+	235.049628	151.3
[M-H]-	211.053134	146.3
[M+NH4]+	230.094233	162.3
[M+K]+	251.023568	148.3
[M+H-H2O]+	195.057670	137.7
[M+HCOO]-	257.058611	160.4
[M+CH3COO]-	271.074261	188.3
[M+Na-2H]-	233.035076	145.3
[M]+	212.05986142	146.7
[M]-	212.06095858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe