CID 5283002

9-oxohexadecanoic acid

Structural Information

Molecular Formula
C16H30O3
SMILES
CCCCCCCC(=O)CCCCCCCC(=O)O
InChI
InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2-14H2,1H3,(H,18,19)
InChIKey
KHCDPAZLBSPVSE-UHFFFAOYSA-N
Compound name
9-oxohexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

270.21948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.22676 170.5
[M+Na]+ 293.20870 177.4
[M+NH4]+ 288.25330 175.3
[M+K]+ 309.18264 171.4
[M-H]- 269.21220 167.6
[M+Na-2H]- 291.19415 170.0
[M]+ 270.21893 170.2
[M]- 270.22003 170.2
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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