CID 5367687

68698-58-8

Structural Information

Molecular Formula
C14H22O2
SMILES
CCCCCC#CC(=O)OCC/C=C\CC
InChI
InChI=1S/C14H22O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9,11,13H2,1-2H3/b8-6-
InChIKey
ANJQMBWSXVCLTG-VURMDHGXSA-N
Compound name
[(Z)-hex-3-enyl] oct-2-ynoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

222.16199 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 152.2
[M+Na]+ 245.151208 159.7
[M-H]- 221.154714 151.2
[M+NH4]+ 240.195813 169.0
[M+K]+ 261.125148 156.4
[M+H-H2O]+ 205.159250 140.9
[M+HCOO]- 267.160191 168.3
[M+CH3COO]- 281.175841 197.2
[M+Na-2H]- 243.136656 153.9
[M]+ 222.16144142 151.0
[M]- 222.16253858 151.0
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