CID 25076546

Octahydropentalenyl isobutyrate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(C)C(=O)OC1CCC2C1CCC2
InChI
InChI=1S/C12H20O2/c1-8(2)12(13)14-11-7-6-9-4-3-5-10(9)11/h8-11H,3-7H2,1-2H3
InChIKey
GSLWKPBSLJVOJM-UHFFFAOYSA-N
Compound name
1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.14633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 150.3
[M+Na]+ 219.135548 155.1
[M-H]- 195.139054 153.9
[M+NH4]+ 214.180153 174.0
[M+K]+ 235.109488 154.0
[M+H-H2O]+ 179.143590 145.5
[M+HCOO]- 241.144531 169.3
[M+CH3COO]- 255.160181 184.7
[M+Na-2H]- 217.120996 148.9
[M]+ 196.14578142 148.3
[M]- 196.14687858 148.3
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.