CID 3015770

Methyl 7-oxoheptanoate

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

COC(=O)CCCCCC=O

InChI

InChI=1S/C8H14O3/c1-11-8(10)6-4-2-3-5-7-9/h7H,2-6H2,1H3

InChIKey

NJVFYRBRYZXABC-UHFFFAOYSA-N

Compound name

methyl 7-oxoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 140
Patents: 158.0943 Da
Monoisotopic Mass: 1.2
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]+	159.10158	134.3
[M+Na]+	181.08352	141.1
[M-H]-	157.08702	134.3
[M+NH4]+	176.12812	155.3
[M+K]+	197.05746	141.1
[M+H-H2O]+	141.09156	129.4
[M+HCOO]-	203.09250	157.6
[M+CH3COO]-	217.10815	177.5
[M+Na-2H]-	179.06897	139.2
[M]+	158.09375	138.6
[M]-	158.09485	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe