CID 103546

51806-23-6

Structural Information

Molecular Formula

C₁₅H₂₄O₅

SMILES

CCCCCC1C(CCC1=O)C(C(=O)OC)C(=O)OC

InChI

InChI=1S/C15H24O5/c1-4-5-6-7-10-11(8-9-12(10)16)13(14(17)19-2)15(18)20-3/h10-11,13H,4-9H2,1-3H3

InChIKey

ROZSFNKSMIZYLM-UHFFFAOYSA-N

Compound name

dimethyl 2-(3-oxo-2-pentylcyclopentyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 14
Patents: 284.16238 Da
Monoisotopic Mass: 2.8
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]+	285.169656	168.0
[M+Na]+	307.151598	172.5
[M-H]-	283.155104	170.6
[M+NH4]+	302.196203	185.5
[M+K]+	323.125538	172.0
[M+H-H2O]+	267.159640	162.2
[M+HCOO]-	329.160581	187.0
[M+CH3COO]-	343.176231	201.3
[M+Na-2H]-	305.137046	164.2
[M]+	284.16183142	171.7
[M]-	284.16292858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe