CID 134812118

(z)-heptadec-14-en-12-yn-2-one

Structural Information

Molecular Formula
C17H28O
SMILES
CC/C=C\C#CCCCCCCCCCC(=O)C
InChI
InChI=1S/C17H28O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h4-5H,3,8-16H2,1-2H3/b5-4-
InChIKey
OXKMRJUGQAGNFL-PLNGDYQASA-N
Compound name
(Z)-heptadec-14-en-12-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.21402 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.22130 161.3
[M+Na]+ 271.20324 167.7
[M-H]- 247.20674 159.8
[M+NH4]+ 266.24784 177.2
[M+K]+ 287.17718 163.1
[M+H-H2O]+ 231.21128 149.7
[M+HCOO]- 293.21222 176.3
[M+CH3COO]- 307.22787 204.2
[M+Na-2H]- 269.18869 161.6
[M]+ 248.21347 159.9
[M]- 248.21457 159.9
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

No patent data available for this compound.