CID 5387846

Nsc628255

Structural Information

Molecular Formula
C16H24O4
SMILES
CCOC(=O)C#CCC/C=C(\C)/COC1CCCCO1
InChI
InChI=1S/C16H24O4/c1-3-18-15(17)10-6-4-5-9-14(2)13-20-16-11-7-8-12-19-16/h9,16H,3-5,7-8,11-13H2,1-2H3/b14-9+
InChIKey
IGKDWGMWOJFVKP-NTEUORMPSA-N
Compound name
ethyl (E)-7-methyl-8-(oxan-2-yloxy)oct-6-en-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.16745 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.17473 164.3
[M+Na]+ 303.15667 169.5
[M-H]- 279.16017 165.3
[M+NH4]+ 298.20127 177.0
[M+K]+ 319.13061 166.9
[M+H-H2O]+ 263.16471 151.5
[M+HCOO]- 325.16565 175.9
[M+CH3COO]- 339.18130 203.7
[M+Na-2H]- 301.14212 164.4
[M]+ 280.16690 159.9
[M]- 280.16800 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.