CID 13697881

Methyl 2-oxo-octahydropentalene-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

COC(=O)C1C2CCCC2CC1=O

InChI

InChI=1S/C10H14O3/c1-13-10(12)9-7-4-2-3-6(7)5-8(9)11/h6-7,9H,2-5H2,1H3

InChIKey

LAZJMFOMANJSIQ-UHFFFAOYSA-N

Compound name

methyl 2-oxo-3,3a,4,5,6,6a-hexahydro-1H-pentalene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 182.0943 Da
Monoisotopic Mass: 1.7
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]+	183.101576	140.9
[M+Na]+	205.083518	148.0
[M-H]-	181.087024	145.2
[M+NH4]+	200.128123	165.4
[M+K]+	221.057458	146.9
[M+H-H2O]+	165.091560	136.8
[M+HCOO]-	227.092501	162.0
[M+CH3COO]-	241.108151	180.1
[M+Na-2H]-	203.068966	141.5
[M]+	182.09375142	140.0
[M]-	182.09484858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe