CID 88541

Nonanoic acid, 2-butoxyethyl ester

Structural Information

Molecular Formula

C₁₅H₃₀O₃

SMILES

CCCCCCCCC(=O)OCCOCCCC

InChI

InChI=1S/C15H30O3/c1-3-5-7-8-9-10-11-15(16)18-14-13-17-12-6-4-2/h3-14H2,1-2H3

InChIKey

XHYOMWNQYADXSZ-UHFFFAOYSA-N

Compound name

2-butoxyethyl nonanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 258.21948 Da
Monoisotopic Mass: 4.8
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]+	259.22676	168.4
[M+Na]+	281.20870	172.0
[M-H]-	257.21220	167.1
[M+NH4]+	276.25330	185.5
[M+K]+	297.18264	170.7
[M+H-H2O]+	241.21674	162.0
[M+HCOO]-	303.21768	189.2
[M+CH3COO]-	317.23333	199.4
[M+Na-2H]-	279.19415	169.4
[M]+	258.21893	176.1
[M]-	258.22003	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe