CID 114447

5-(acetyloxy)-3-chloro-2-pentanone

Structural Information

Molecular Formula

C₇H₁₁ClO₃

SMILES

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

InChI

InChI=1S/C7H11ClO3/c1-5(9)7(8)3-4-11-6(2)10/h7H,3-4H2,1-2H3

InChIKey

LQKQGYIKTRJVJF-UHFFFAOYSA-N

Compound name

(3-chloro-4-oxopentyl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 69
Patents: 178.03967 Da
Monoisotopic Mass: 0.9
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]+	179.046946	134.2
[M+Na]+	201.028888	141.9
[M-H]-	177.032394	134.7
[M+NH4]+	196.073493	155.3
[M+K]+	217.002828	140.8
[M+H-H2O]+	161.036930	130.8
[M+HCOO]-	223.037871	151.6
[M+CH3COO]-	237.053521	180.1
[M+Na-2H]-	199.014336	136.9
[M]+	178.03912142	138.8
[M]-	178.04021858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe