CID 75320

Isoamyl decanoate

Structural Information

Molecular Formula

C₁₅H₃₀O₂

SMILES

CCCCCCCCCC(=O)OCCC(C)C

InChI

InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3

InChIKey

XDOGFYDZGUDBQY-UHFFFAOYSA-N

Compound name

3-methylbutyl decanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 291
Patents: 242.22458 Da
Monoisotopic Mass: 5.9
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]+	243.231856	166.1
[M+Na]+	265.213798	169.5
[M-H]-	241.217304	164.9
[M+NH4]+	260.258403	183.8
[M+K]+	281.187738	168.2
[M+H-H2O]+	225.221840	160.0
[M+HCOO]-	287.222781	185.6
[M+CH3COO]-	301.238431	198.4
[M+Na-2H]-	263.199246	165.8
[M]+	242.22403142	171.6
[M]-	242.22512858	171.6

Literature stripe

literature stripe

Patent stripe

patents stripe