CID 81164

Methyl 6-oxohexanoate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

COC(=O)CCCCC=O

InChI

InChI=1S/C7H12O3/c1-10-7(9)5-3-2-4-6-8/h6H,2-5H2,1H3

InChIKey

FDNFXHCDOASWAY-UHFFFAOYSA-N

Compound name

methyl 6-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 971
Patents: 144.07864 Da
Monoisotopic Mass: 0.3
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]+	145.08592	129.6
[M+Na]+	167.06786	136.8
[M-H]-	143.07136	129.8
[M+NH4]+	162.11246	151.2
[M+K]+	183.04180	137.0
[M+H-H2O]+	127.07590	124.9
[M+HCOO]-	189.07684	153.2
[M+CH3COO]-	203.09249	174.5
[M+Na-2H]-	165.05331	135.0
[M]+	144.07809	133.5
[M]-	144.07919	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe