CID 57353225

Citronellyl decanoate

Structural Information

Molecular Formula

C₂₀H₃₈O₂

SMILES

CCCCCCCCCC(=O)OCCC(C)CCC=C(C)C

InChI

InChI=1S/C20H38O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,19H,5-12,14-17H2,1-4H3

InChIKey

XQIVXZXBZSEVKC-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enyl decanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 310.28717 Da
Monoisotopic Mass: 7.8
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]+	311.29445	187.7
[M+Na]+	333.27639	189.2
[M-H]-	309.27989	185.7
[M+NH4]+	328.32099	202.6
[M+K]+	349.25033	186.4
[M+H-H2O]+	293.28443	181.0
[M+HCOO]-	355.28537	204.8
[M+CH3COO]-	369.30102	212.5
[M+Na-2H]-	331.26184	183.5
[M]+	310.28662	193.7
[M]-	310.28772	193.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe