CID 11298820

Iso-propylphenoxyacetyl chloride

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

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

InChI

InChI=1S/C11H13ClO2/c1-8(2)10(11(12)13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3

InChIKey

WOKLTCPOXPCYSM-UHFFFAOYSA-N

Compound name

3-methyl-2-phenoxybutanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 212.06041 Da
Monoisotopic Mass: 3.8
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]+	213.06769	143.9
[M+Na]+	235.04963	150.8
[M-H]-	211.05313	147.3
[M+NH4]+	230.09423	163.3
[M+K]+	251.02357	148.2
[M+H-H2O]+	195.05767	139.0
[M+HCOO]-	257.05861	161.1
[M+CH3COO]-	271.07426	186.9
[M+Na-2H]-	233.03508	147.1
[M]+	212.05986	147.0
[M]-	212.06096	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe