CID 2578223

78927-73-8

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

CCOC1=C(C=C(C=C1)C(=O)C)CCl

InChI

InChI=1S/C11H13ClO2/c1-3-14-11-5-4-9(8(2)13)6-10(11)7-12/h4-6H,3,7H2,1-2H3

InChIKey

FIPSFZJGBBXYRB-UHFFFAOYSA-N

Compound name

1-[3-(chloromethyl)-4-ethoxyphenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 212.06041 Da
Monoisotopic Mass: 2.3
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	142.7
[M+Na]+	235.049628	152.0
[M-H]-	211.053134	146.7
[M+NH4]+	230.094233	162.9
[M+K]+	251.023568	148.6
[M+H-H2O]+	195.057670	138.1
[M+HCOO]-	257.058611	161.8
[M+CH3COO]-	271.074261	187.5
[M+Na-2H]-	233.035076	147.0
[M]+	212.05986142	147.8
[M]-	212.06095858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe