CID 121700

Methyl 3-oxohexanoate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CCCC(=O)CC(=O)OC

InChI

InChI=1S/C7H12O3/c1-3-4-6(8)5-7(9)10-2/h3-5H2,1-2H3

InChIKey

SJPCQNABHNCLPB-UHFFFAOYSA-N

Compound name

methyl 3-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 445
Patents: 144.07864 Da
Monoisotopic Mass: 0.8
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	130.7
[M+Na]+	167.06786	140.1
[M+NH4]+	162.11246	137.4
[M+K]+	183.04180	135.9
[M-H]-	143.07136	128.8
[M+Na-2H]-	165.05331	133.2
[M]+	144.07809	131.1
[M]-	144.07919	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe