CID 199344

4056-77-3

Structural Information

Molecular Formula

C₁₅H₂₆O₄

SMILES

CCCCOC(=O)C1CCC(C1)C(=O)OCCCC

InChI

InChI=1S/C15H26O4/c1-3-5-9-18-14(16)12-7-8-13(11-12)15(17)19-10-6-4-2/h12-13H,3-11H2,1-2H3

InChIKey

SQXYSKZWZUMGMF-UHFFFAOYSA-N

Compound name

dibutyl cyclopentane-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 270.1831 Da
Monoisotopic Mass: 3.3
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]+	271.190376	168.3
[M+Na]+	293.172318	171.9
[M-H]-	269.175824	170.4
[M+NH4]+	288.216923	186.3
[M+K]+	309.146258	170.9
[M+H-H2O]+	253.180360	162.0
[M+HCOO]-	315.181301	187.9
[M+CH3COO]-	329.196951	198.0
[M+Na-2H]-	291.157766	166.0
[M]+	270.18255142	171.5
[M]-	270.18364858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe