CID 3023705

2-hexyl-3-(2-oxopropyl)cyclopentan-1-one

Structural Information

Molecular Formula
C14H24O2
SMILES
CCCCCCC1C(CCC1=O)CC(=O)C
InChI
InChI=1S/C14H24O2/c1-3-4-5-6-7-13-12(10-11(2)15)8-9-14(13)16/h12-13H,3-10H2,1-2H3
InChIKey
GKRBJMBHXBOAAL-UHFFFAOYSA-N
Compound name
2-hexyl-3-(2-oxopropyl)cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.17763 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.184906 156.2
[M+Na]+ 247.166848 161.5
[M-H]- 223.170354 158.9
[M+NH4]+ 242.211453 176.5
[M+K]+ 263.140788 159.2
[M+H-H2O]+ 207.174890 150.7
[M+HCOO]- 269.175831 176.7
[M+CH3COO]- 283.191481 192.7
[M+Na-2H]- 245.152296 155.0
[M]+ 224.17708142 157.4
[M]- 224.17817858 157.4
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