CID 85410

5-oxomyristic acid

Structural Information

Molecular Formula

C₁₄H₂₆O₃

SMILES

CCCCCCCCCC(=O)CCCC(=O)O

InChI

InChI=1S/C14H26O3/c1-2-3-4-5-6-7-8-10-13(15)11-9-12-14(16)17/h2-12H2,1H3,(H,16,17)

InChIKey

KGKVVLCMDWQMOR-UHFFFAOYSA-N

Compound name

5-oxotetradecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 242.1882 Da
Monoisotopic Mass: 4.0
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]+	243.195476	163.0
[M+Na]+	265.177418	166.6
[M-H]-	241.180924	160.5
[M+NH4]+	260.222023	179.7
[M+K]+	281.151358	164.4
[M+H-H2O]+	225.185460	157.2
[M+HCOO]-	287.186401	181.8
[M+CH3COO]-	301.202051	194.4
[M+Na-2H]-	263.162866	162.8
[M]+	242.18765142	167.1
[M]-	242.18874858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe