CID 16755830

Octahydropentalenyl 3-methylbutyrate

Structural Information

Molecular Formula
C13H22O2
SMILES
CC(C)CC(=O)OC1CCC2C1CCC2
InChI
InChI=1S/C13H22O2/c1-9(2)8-13(14)15-12-7-6-10-4-3-5-11(10)12/h9-12H,3-8H2,1-2H3
InChIKey
NRSRDHUBEUUTHZ-UHFFFAOYSA-N
Compound name
1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.16199 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.169266 155.0
[M+Na]+ 233.151208 159.4
[M-H]- 209.154714 158.5
[M+NH4]+ 228.195813 178.2
[M+K]+ 249.125148 158.1
[M+H-H2O]+ 193.159250 150.1
[M+HCOO]- 255.160191 173.7
[M+CH3COO]- 269.175841 187.6
[M+Na-2H]- 231.136656 153.1
[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.