CID 137964656

2229196-57-8

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

COC(=O)CC1CC(=O)C12CCC2

InChI

InChI=1S/C10H14O3/c1-13-9(12)6-7-5-8(11)10(7)3-2-4-10/h7H,2-6H2,1H3

InChIKey

TXKRVKWQIXGLNP-UHFFFAOYSA-N

Compound name

methyl 2-(3-oxospiro[3.3]heptan-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.0943 Da
Monoisotopic Mass: 0.6
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	130.9
[M+Na]+	205.083518	135.3
[M-H]-	181.087024	136.4
[M+NH4]+	200.128123	139.6
[M+K]+	221.057458	140.2
[M+H-H2O]+	165.091560	118.3
[M+HCOO]-	227.092501	148.9
[M+CH3COO]-	241.108151	193.3
[M+Na-2H]-	203.068966	135.3
[M]+	182.09375142	147.7
[M]-	182.09484858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.