CID 5282997

3-oxohexadecanoic acid

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

1
References

165
Patents

270.21948 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.226756 172.1
[M+Na]+ 293.208698 174.8
[M-H]- 269.212204 169.2
[M+NH4]+ 288.253303 187.7
[M+K]+ 309.182638 172.2
[M+H-H2O]+ 253.216740 165.9
[M+HCOO]- 315.217681 190.2
[M+CH3COO]- 329.233331 200.4
[M+Na-2H]- 291.194146 170.8
[M]+ 270.21893142 176.9
[M]- 270.22002858 176.9
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