CID 3086155

3,7-dimethyl-6-octenyl 3,7-dimethyloct-6-enoate

Structural Information

Molecular Formula

C₂₀H₃₆O₂

SMILES

CC(CCC=C(C)C)CCOC(=O)CC(C)CCC=C(C)C

InChI

InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3

InChIKey

HUZXZYWMBWQTNX-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 308.27155 Da
Monoisotopic Mass: 7.0
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]+	309.278826	185.6
[M+Na]+	331.260768	187.2
[M-H]-	307.264274	184.0
[M+NH4]+	326.305373	200.5
[M+K]+	347.234708	184.8
[M+H-H2O]+	291.268810	179.4
[M+HCOO]-	353.269751	201.0
[M+CH3COO]-	367.285401	212.6
[M+Na-2H]-	329.246216	179.2
[M]+	308.27100142	189.6
[M]-	308.27209858	189.6

Literature stripe

literature stripe

Patent stripe

patents stripe