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

5
Annotation Hits: 0
References: 5
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]+	311.294446	187.7
[M+Na]+	333.276388	189.2
[M-H]-	309.279894	185.7
[M+NH4]+	328.320993	202.6
[M+K]+	349.250328	186.4
[M+H-H2O]+	293.284430	181.0
[M+HCOO]-	355.285371	204.8
[M+CH3COO]-	369.301021	212.5
[M+Na-2H]-	331.261836	183.5
[M]+	310.28662142	193.7
[M]-	310.28771858	193.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe