CID 114416

Citronellyl hexanoate

Structural Information

Molecular Formula

C₁₆H₃₀O₂

SMILES

CCCCCC(=O)OCCC(C)CCC=C(C)C

InChI

InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3

InChIKey

KNYRCCKTQMBSFP-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enyl hexanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 184
Patents: 254.22458 Da
Monoisotopic Mass: 5.7
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]+	255.231856	169.2
[M+Na]+	277.213798	172.5
[M-H]-	253.217304	168.1
[M+NH4]+	272.258403	186.5
[M+K]+	293.187738	170.8
[M+H-H2O]+	237.221840	163.3
[M+HCOO]-	299.222781	187.7
[M+CH3COO]-	313.238431	200.6
[M+Na-2H]-	275.199246	167.3
[M]+	254.22403142	173.8
[M]-	254.22512858	173.8

Literature stripe

literature stripe

Patent stripe

patents stripe