CID 520737

Methyl adipoyl chloride

Structural Information

Molecular Formula

C₇H₁₁ClO₃

SMILES

COC(=O)CCCCC(=O)Cl

InChI

InChI=1S/C7H11ClO3/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3

InChIKey

HDLGIEZOMYJKAK-UHFFFAOYSA-N

Compound name

methyl 6-chloro-6-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 640
Patents: 178.03967 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]+	179.04695	134.8
[M+Na]+	201.02889	145.0
[M+NH4]+	196.07349	141.8
[M+K]+	217.00283	140.1
[M-H]-	177.03239	133.0
[M+Na-2H]-	199.01434	137.6
[M]+	178.03912	135.7
[M]-	178.04022	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe