CID 15717634

Methyl octadec-17-ynoate

Structural Information

Molecular Formula
C19H34O2
SMILES
COC(=O)CCCCCCCCCCCCCCCC#C
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/h1H,4-18H2,2H3
InChIKey
RLSBXSWPYYCJIV-UHFFFAOYSA-N
Compound name
methyl octadec-17-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.2559 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.263176 171.1
[M+Na]+ 317.245118 176.2
[M-H]- 293.248624 169.0
[M+NH4]+ 312.289723 185.1
[M+K]+ 333.219058 172.2
[M+H-H2O]+ 277.253160 158.8
[M+HCOO]- 339.254101 185.5
[M+CH3COO]- 353.269751 213.1
[M+Na-2H]- 315.230566 170.6
[M]+ 294.25535142 172.4
[M]- 294.25644858 172.4
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

No patent data available for this compound.