CID 87374

Octyl hydrogen adipate

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

CCCCCCCCOC(=O)CCCCC(=O)O

InChI

InChI=1S/C14H26O4/c1-2-3-4-5-6-9-12-18-14(17)11-8-7-10-13(15)16/h2-12H2,1H3,(H,15,16)

InChIKey

IHLDEDLAZNFOJB-UHFFFAOYSA-N

Compound name

6-octoxy-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4227
Patents: 258.1831 Da
Monoisotopic Mass: 3.6
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]+	259.190376	165.8
[M+Na]+	281.172318	169.4
[M-H]-	257.175824	163.4
[M+NH4]+	276.216923	181.9
[M+K]+	297.146258	167.8
[M+H-H2O]+	241.180360	159.8
[M+HCOO]-	303.181301	184.9
[M+CH3COO]-	317.196951	195.7
[M+Na-2H]-	279.157766	165.7
[M]+	258.18255142	171.3
[M]-	258.18364858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe