CID 534587

Methyl octadec-9-ynoate

Structural Information

Molecular Formula
C19H34O2
SMILES
CCCCCCCCC#CCCCCCCCC(=O)OC
InChI
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-9,12-18H2,1-2H3
InChIKey
VGXHOYHYUMFLPG-UHFFFAOYSA-N
Compound name
methyl octadec-9-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

294.2559 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.26318 171.8
[M+Na]+ 317.24512 177.0
[M-H]- 293.24862 169.8
[M+NH4]+ 312.28972 186.0
[M+K]+ 333.21906 173.1
[M+H-H2O]+ 277.25316 159.5
[M+HCOO]- 339.25410 186.2
[M+CH3COO]- 353.26975 211.9
[M+Na-2H]- 315.23057 171.2
[M]+ 294.25535 173.0
[M]- 294.25645 173.0
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