CID 5282988

9-keto lauric acid

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCC(=O)CCCCCCCC(=O)O

InChI

InChI=1S/C12H22O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h2-10H2,1H3,(H,14,15)

InChIKey

RGTQITVBYIOWHV-UHFFFAOYSA-N

Compound name

9-oxododecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 214.15689 Da
Monoisotopic Mass: 2.5
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]+	215.16417	153.8
[M+Na]+	237.14611	158.2
[M-H]-	213.14961	151.7
[M+NH4]+	232.19071	171.7
[M+K]+	253.12005	156.6
[M+H-H2O]+	197.15415	148.4
[M+HCOO]-	259.15509	173.3
[M+CH3COO]-	273.17074	188.4
[M+Na-2H]-	235.13156	154.7
[M]+	214.15634	157.1
[M]-	214.15744	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe