CID 121008254

68886-54-4

Structural Information

Molecular Formula

C₁₂H₁₅ClO

SMILES

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

InChI

InChI=1S/C12H15ClO/c1-3-12(4-2,11(13)14)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

InChIKey

VMWAPTXFNZLIEZ-UHFFFAOYSA-N

Compound name

2-ethyl-2-phenylbutanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 210.08115 Da
Monoisotopic Mass: 4.0
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]+	211.08843	145.7
[M+Na]+	233.07037	153.2
[M-H]-	209.07387	149.1
[M+NH4]+	228.11497	165.5
[M+K]+	249.04431	149.3
[M+H-H2O]+	193.07841	141.1
[M+HCOO]-	255.07935	162.7
[M+CH3COO]-	269.09500	186.6
[M+Na-2H]-	231.05582	151.4
[M]+	210.08060	148.5
[M]-	210.08170	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe