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]+	193.06261	139.0
[M+Na]+	215.04455	146.3
[M-H]-	191.04805	139.3
[M+NH4]+	210.08915	159.5
[M+K]+	231.01849	144.9
[M+H-H2O]+	175.05259	135.4
[M+HCOO]-	237.05353	156.0
[M+CH3COO]-	251.06918	183.0
[M+Na-2H]-	213.03000	141.2
[M]+	192.05478	144.0
[M]-	192.05588	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.