CID 77563

12-oxododecanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

C(CCCCCC(=O)O)CCCCC=O

InChI

InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)

InChIKey

KGEACANGAYABKT-UHFFFAOYSA-N

Compound name

12-oxododecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 332
Patents: 214.15689 Da
Monoisotopic Mass: 3.3
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]+	215.16417	152.9
[M+Na]+	237.14611	161.0
[M+NH4]+	232.19071	158.5
[M+K]+	253.12005	155.1
[M-H]-	213.14961	150.5
[M+Na-2H]-	235.13156	153.8
[M]+	214.15634	152.9
[M]-	214.15744	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe