CID 298390

4-ethyloct-1-yn-3-one

Structural Information

Molecular Formula
C10H16O
SMILES
CCCCC(CC)C(=O)C#C
InChI
InChI=1S/C10H16O/c1-4-7-8-9(5-2)10(11)6-3/h3,9H,4-5,7-8H2,1-2H3
InChIKey
GZCXSXLJNPNBAE-UHFFFAOYSA-N
Compound name
4-ethyloct-1-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

152.12012 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.127396 134.1
[M+Na]+ 175.109338 142.3
[M-H]- 151.112844 133.7
[M+NH4]+ 170.153943 153.2
[M+K]+ 191.083278 140.5
[M+H-H2O]+ 135.117380 123.6
[M+HCOO]- 197.118321 150.0
[M+CH3COO]- 211.133971 188.7
[M+Na-2H]- 173.094786 136.6
[M]+ 152.11957142 130.5
[M]- 152.12066858 130.5
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.