CID 3250790

5-oxododecanoic acid

Structural Information

Molecular Formula
C12H22O3
SMILES
CCCCCCCC(=O)CCCC(=O)O
InChI
InChI=1S/C12H22O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h2-10H2,1H3,(H,14,15)
InChIKey
WTQMFERWXACENH-UHFFFAOYSA-N
Compound name
5-oxododecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

214.15689 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.16417 153.0
[M+Na]+ 237.14611 160.8
[M+NH4]+ 232.19071 158.5
[M+K]+ 253.12005 155.8
[M-H]- 213.14961 150.4
[M+Na-2H]- 235.13156 153.6
[M]+ 214.15634 152.9
[M]- 214.15744 152.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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