CID 9821139

Dodecyl hydrogen azelate

Structural Information

Molecular Formula

C₂₁H₄₀O₄

SMILES

CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)O

InChI

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-13-16-19-25-21(24)18-15-12-10-11-14-17-20(22)23/h2-19H2,1H3,(H,22,23)

InChIKey

FIQPWWYQZYPWCG-UHFFFAOYSA-N

Compound name

9-dodecoxy-9-oxononanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 356.29266 Da
Monoisotopic Mass: 7.5
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]+	357.299936	197.3
[M+Na]+	379.281878	197.9
[M-H]-	355.285384	193.5
[M+NH4]+	374.326483	209.4
[M+K]+	395.255818	194.6
[M+H-H2O]+	339.289920	189.9
[M+HCOO]-	401.290861	214.0
[M+CH3COO]-	415.306511	216.4
[M+Na-2H]-	377.267326	193.5
[M]+	356.29211142	205.4
[M]-	356.29320858	205.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe