CID 10976347

Methyl 7-chloro-7-oxoheptanoate

Structural Information

Molecular Formula

C₈H₁₃ClO₃

SMILES

COC(=O)CCCCCC(=O)Cl

InChI

InChI=1S/C8H13ClO3/c1-12-8(11)6-4-2-3-5-7(9)10/h2-6H2,1H3

InChIKey

QQVKQGBPSKQBNZ-UHFFFAOYSA-N

Compound name

methyl 7-chloro-7-oxoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 192.05533 Da
Monoisotopic Mass: 2.0
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	139.3
[M+Na]+	215.044548	146.8
[M-H]-	191.048054	139.5
[M+NH4]+	210.089153	159.8
[M+K]+	231.018488	144.9
[M+H-H2O]+	175.052590	135.5
[M+HCOO]-	237.053531	157.3
[M+CH3COO]-	251.069181	182.2
[M+Na-2H]-	213.029996	142.7
[M]+	192.05478142	144.9
[M]-	192.05587858	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe