CID 84129

Methyl 5-oxohexanoate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CC(=O)CCCC(=O)OC

InChI

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

InChIKey

AVVPOKSKJSJVIX-UHFFFAOYSA-N

Compound name

methyl 5-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 327
Patents: 144.07864 Da
Monoisotopic Mass: 0.2
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]+	145.085916	129.7
[M+Na]+	167.067858	136.8
[M-H]-	143.071364	130.1
[M+NH4]+	162.112463	151.3
[M+K]+	183.041798	137.5
[M+H-H2O]+	127.075900	125.2
[M+HCOO]-	189.076841	152.4
[M+CH3COO]-	203.092491	175.3
[M+Na-2H]-	165.053306	133.9
[M]+	144.07809142	133.1
[M]-	144.07918858	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe