CID 274413

Methyl 5-chloropentanoate

Structural Information

Molecular Formula

C₆H₁₁ClO₂

SMILES

COC(=O)CCCCCl

InChI

InChI=1S/C6H11ClO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3

InChIKey

JAVHFVJOWIQHII-UHFFFAOYSA-N

Compound name

methyl 5-chloropentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 223
Patents: 150.04475 Da
Monoisotopic Mass: 1.7
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]+	151.052026	128.8
[M+Na]+	173.033968	137.0
[M-H]-	149.037474	129.2
[M+NH4]+	168.078573	151.2
[M+K]+	189.007908	135.4
[M+H-H2O]+	133.042010	125.4
[M+HCOO]-	195.042951	147.9
[M+CH3COO]-	209.058601	174.3
[M+Na-2H]-	171.019416	134.4
[M]+	150.04420142	133.4
[M]-	150.04529858	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe