CID 3019980

3-pentylcyclopentyl propionate

Structural Information

Molecular Formula
C13H24O2
SMILES
CCCCCC1CCC(C1)OC(=O)CC
InChI
InChI=1S/C13H24O2/c1-3-5-6-7-11-8-9-12(10-11)15-13(14)4-2/h11-12H,3-10H2,1-2H3
InChIKey
BWSWHVCPJCKMRH-UHFFFAOYSA-N
Compound name
(3-pentylcyclopentyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.17763 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.184906 154.4
[M+Na]+ 235.166848 158.9
[M-H]- 211.170354 156.8
[M+NH4]+ 230.211453 175.0
[M+K]+ 251.140788 157.5
[M+H-H2O]+ 195.174890 148.6
[M+HCOO]- 257.175831 175.0
[M+CH3COO]- 271.191481 188.7
[M+Na-2H]- 233.152296 154.2
[M]+ 212.17708142 155.4
[M]- 212.17817858 155.4
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

No patent data available for this compound.