CID 3016855

54149-83-6

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

CCOC(C(=O)C1=CC=C(C=C1)Cl)OCC

InChI

InChI=1S/C12H15ClO3/c1-3-15-12(16-4-2)11(14)9-5-7-10(13)8-6-9/h5-8,12H,3-4H2,1-2H3

InChIKey

RMLXSFOEZDXKEK-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2,2-diethoxyethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 242.07097 Da
Monoisotopic Mass: 2.8
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]+	243.078246	151.0
[M+Na]+	265.060188	158.6
[M-H]-	241.063694	154.5
[M+NH4]+	260.104793	169.5
[M+K]+	281.034128	155.9
[M+H-H2O]+	225.068230	145.7
[M+HCOO]-	287.069171	169.1
[M+CH3COO]-	301.084821	192.1
[M+Na-2H]-	263.045636	154.2
[M]+	242.07042142	156.9
[M]-	242.07151858	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe