CID 5283000

7-oxohexadecanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

270.21948 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.22676 172.1
[M+Na]+ 293.20870 174.8
[M-H]- 269.21220 169.2
[M+NH4]+ 288.25330 187.7
[M+K]+ 309.18264 172.2
[M+H-H2O]+ 253.21674 165.9
[M+HCOO]- 315.21768 190.2
[M+CH3COO]- 329.23333 200.4
[M+Na-2H]- 291.19415 170.8
[M]+ 270.21893 176.9
[M]- 270.22003 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

No literature data available for this compound.

Patent stripe

patents stripe