CID 439717

3-oxododecanoic acid

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

7
References

425
Patents

214.15689 Da
Monoisotopic Mass

3.7
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

patents stripe