CID 546075

Methyl 3-oxoheptanoate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CCCCC(=O)CC(=O)OC

InChI

InChI=1S/C8H14O3/c1-3-4-5-7(9)6-8(10)11-2/h3-6H2,1-2H3

InChIKey

CZTKGERSDUGZPQ-UHFFFAOYSA-N

Compound name

methyl 3-oxoheptanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 586
Patents: 158.0943 Da
Monoisotopic Mass: 1.3
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]+	159.101576	134.5
[M+Na]+	181.083518	141.1
[M-H]-	157.087024	134.7
[M+NH4]+	176.128123	155.5
[M+K]+	197.057458	141.5
[M+H-H2O]+	141.091560	129.7
[M+HCOO]-	203.092501	156.8
[M+CH3COO]-	217.108151	178.3
[M+Na-2H]-	179.068966	138.1
[M]+	158.09375142	138.2
[M]-	158.09484858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe