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: 182
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]+	151.05203	128.1
[M+Na]+	173.03397	139.3
[M+NH4]+	168.07857	136.3
[M+K]+	189.00791	133.4
[M-H]-	149.03747	127.4
[M+Na-2H]-	171.01942	132.2
[M]+	150.04420	129.6
[M]-	150.04530	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe