CID 12815542

Methyl 6-chloro-5-oxoheptanoate

Structural Information

Molecular Formula

C₈H₁₃ClO₃

SMILES

CC(C(=O)CCCC(=O)OC)Cl

InChI

InChI=1S/C8H13ClO3/c1-6(9)7(10)4-3-5-8(11)12-2/h6H,3-5H2,1-2H3

InChIKey

VITSKVBTNATBGD-UHFFFAOYSA-N

Compound name

methyl 6-chloro-5-oxoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.05533 Da
Monoisotopic Mass: 1.1
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]+	193.062606	139.0
[M+Na]+	215.044548	146.3
[M-H]-	191.048054	139.3
[M+NH4]+	210.089153	159.5
[M+K]+	231.018488	144.9
[M+H-H2O]+	175.052590	135.4
[M+HCOO]-	237.053531	156.0
[M+CH3COO]-	251.069181	183.0
[M+Na-2H]-	213.029996	141.2
[M]+	192.05478142	144.0
[M]-	192.05587858	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.