CID 349300

9-octadecynoic acid, 12-oxo-

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCCCC(=O)CC#CCCCCCCCC(=O)O
InChI
InChI=1S/C18H30O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h2-8,10-11,13-16H2,1H3,(H,20,21)
InChIKey
OWWCANRSILCUCQ-UHFFFAOYSA-N
Compound name
12-oxooctadec-9-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

294.21948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.22676 172.2
[M+Na]+ 317.20870 177.2
[M-H]- 293.21220 169.1
[M+NH4]+ 312.25330 185.4
[M+K]+ 333.18264 173.2
[M+H-H2O]+ 277.21674 160.2
[M+HCOO]- 339.21768 185.0
[M+CH3COO]- 353.23333 209.1
[M+Na-2H]- 315.19415 170.3
[M]+ 294.21893 171.3
[M]- 294.22003 171.3
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