CID 25076547

Octahydropentalenyl valerate

Structural Information

Molecular Formula
C13H22O2
SMILES
CCCCC(=O)OC1CCC2C1CCC2
InChI
InChI=1S/C13H22O2/c1-2-3-7-13(14)15-12-9-8-10-5-4-6-11(10)12/h10-12H,2-9H2,1H3
InChIKey
SXGFRANIZFQQGA-UHFFFAOYSA-N
Compound name
1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 154.4
[M+Na]+ 233.151208 159.1
[M-H]- 209.154714 157.7
[M+NH4]+ 228.195813 177.6
[M+K]+ 249.125148 157.3
[M+H-H2O]+ 193.159250 149.3
[M+HCOO]- 255.160191 174.1
[M+CH3COO]- 269.175841 186.8
[M+Na-2H]- 231.136656 153.7
[M]+ 210.16144142 153.4
[M]- 210.16253858 153.4
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.