CID 66957

109-32-0

Structural Information

Molecular Formula

C₁₉H₃₈O₂

SMILES

CCCCCCCCC(=O)OCCCCCCCC(C)C

InChI

InChI=1S/C19H38O2/c1-4-5-6-7-10-13-16-19(20)21-17-14-11-8-9-12-15-18(2)3/h18H,4-17H2,1-3H3

InChIKey

GBLPOPTXAXWWPO-UHFFFAOYSA-N

Compound name

8-methylnonyl nonanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 549
Patents: 298.28717 Da
Monoisotopic Mass: 7.9
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]+	299.29445	184.4
[M+Na]+	321.27639	186.2
[M-H]-	297.27989	182.4
[M+NH4]+	316.32099	199.9
[M+K]+	337.25033	183.8
[M+H-H2O]+	281.28443	177.6
[M+HCOO]-	343.28537	202.6
[M+CH3COO]-	357.30102	210.2
[M+Na-2H]-	319.26184	181.9
[M]+	298.28662	191.5
[M]-	298.28772	191.5

Literature stripe

literature stripe

Patent stripe

patents stripe