CID 5312881

6,9-dioxo-decanoic acid

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CC(=O)CCC(=O)CCCCC(=O)O

InChI

InChI=1S/C10H16O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2-7H2,1H3,(H,13,14)

InChIKey

BEPSZXZHUPDOJB-UHFFFAOYSA-N

Compound name

6,9-dioxodecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 200.10486 Da
Monoisotopic Mass: -0.3
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]+	201.112136	145.6
[M+Na]+	223.094078	150.9
[M-H]-	199.097584	144.0
[M+NH4]+	218.138683	163.8
[M+K]+	239.068018	150.2
[M+H-H2O]+	183.102120	140.5
[M+HCOO]-	245.103061	165.2
[M+CH3COO]-	259.118711	184.4
[M+Na-2H]-	221.079526	146.4
[M]+	200.10431142	148.3
[M]-	200.10540858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe