CID 3085863

2-carbohexoxycyclopentanone

Structural Information

Molecular Formula
C12H20O3
SMILES
CCCCCCOC(=O)[C@@H]1CCCC1=O
InChI
InChI=1S/C12H20O3/c1-2-3-4-5-9-15-12(14)10-7-6-8-11(10)13/h10H,2-9H2,1H3/t10-/m1/s1
InChIKey
NNQVRTQWNFNRND-SNVBAGLBSA-N
Compound name
hexyl (1R)-2-oxocyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.14125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 151.2
[M+Na]+ 235.13047 156.3
[M-H]- 211.13397 153.8
[M+NH4]+ 230.17507 171.6
[M+K]+ 251.10441 155.0
[M+H-H2O]+ 195.13851 145.5
[M+HCOO]- 257.13945 172.5
[M+CH3COO]- 271.15510 186.8
[M+Na-2H]- 233.11592 151.6
[M]+ 212.14070 152.5
[M]- 212.14180 152.5
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.