CID 25076545

Octahydropentalenyl propionate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CCC(=O)OC1CCC2C1CCC2

InChI

InChI=1S/C11H18O2/c1-2-11(12)13-10-7-6-8-4-3-5-9(8)10/h8-10H,2-7H2,1H3

InChIKey

BTWFKGTZSZVEEX-UHFFFAOYSA-N

Compound name

1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.13068 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	183.137956	145.0
[M+Na]+	205.119898	150.6
[M-H]-	181.123404	148.7
[M+NH4]+	200.164503	169.4
[M+K]+	221.093838	149.3
[M+H-H2O]+	165.127940	140.3
[M+HCOO]-	227.128881	165.4
[M+CH3COO]-	241.144531	180.8
[M+Na-2H]-	203.105346	145.4
[M]+	182.13013142	143.3
[M]-	182.13122858	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.