CID 3024017

2-(heptyloxy)-3-methylcyclopent-2-en-1-one

Structural Information

Molecular Formula
C13H22O2
SMILES
CCCCCCCOC1=C(CCC1=O)C
InChI
InChI=1S/C13H22O2/c1-3-4-5-6-7-10-15-13-11(2)8-9-12(13)14/h3-10H2,1-2H3
InChIKey
DTNSBJIEHMLBJE-UHFFFAOYSA-N
Compound name
2-heptoxy-3-methylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 150.7
[M+Na]+ 233.151208 157.4
[M-H]- 209.154714 153.8
[M+NH4]+ 228.195813 171.8
[M+K]+ 249.125148 155.3
[M+H-H2O]+ 193.159250 145.1
[M+HCOO]- 255.160191 173.8
[M+CH3COO]- 269.175841 189.3
[M+Na-2H]- 231.136656 152.2
[M]+ 210.16144142 154.3
[M]- 210.16253858 154.3
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.