CID 13736269

Octahydropentalenyl acetate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(=O)OC1CCC2C1CCC2

InChI

InChI=1S/C10H16O2/c1-7(11)12-10-6-5-8-3-2-4-9(8)10/h8-10H,2-6H2,1H3

InChIKey

IKLDZMFNXHKBOL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 168.11504 Da
Monoisotopic Mass: 2.4
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]+	169.122316	140.3
[M+Na]+	191.104258	146.3
[M-H]-	167.107764	144.2
[M+NH4]+	186.148863	165.2
[M+K]+	207.078198	145.2
[M+H-H2O]+	151.112300	135.7
[M+HCOO]-	213.113241	161.0
[M+CH3COO]-	227.128891	177.8
[M+Na-2H]-	189.089706	141.3
[M]+	168.11449142	138.2
[M]-	168.11558858	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.