CID 85312443

2580199-40-0

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

COC(=O)C12CCCCCC1CC(=O)CC2

InChI

InChI=1S/C13H20O3/c1-16-12(15)13-7-4-2-3-5-10(13)9-11(14)6-8-13/h10H,2-9H2,1H3

InChIKey

UQKNPEUNVZXMSI-UHFFFAOYSA-N

Compound name

methyl 2-oxo-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-4a-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 2.3
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]+	225.148526	147.3
[M+Na]+	247.130468	149.9
[M-H]-	223.133974	151.5
[M+NH4]+	242.175073	166.7
[M+K]+	263.104408	151.8
[M+H-H2O]+	207.138510	142.8
[M+HCOO]-	269.139451	162.7
[M+CH3COO]-	283.155101	189.3
[M+Na-2H]-	245.115916	150.7
[M]+	224.14070142	140.2
[M]-	224.14179858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.