CID 112139

69070-61-7

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CCC(C)C(=O)OC(C)(CCC=C(C)C)C=C

InChI

InChI=1S/C15H26O2/c1-7-13(5)14(16)17-15(6,8-2)11-9-10-12(3)4/h8,10,13H,2,7,9,11H2,1,3-6H3

InChIKey

MLJNGBGMEMFTPV-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-1,6-dien-3-yl 2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 238.19328 Da
Monoisotopic Mass: 4.7
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]+	239.200556	160.7
[M+Na]+	261.182498	165.2
[M-H]-	237.186004	160.2
[M+NH4]+	256.227103	178.7
[M+K]+	277.156438	163.6
[M+H-H2O]+	221.190540	155.9
[M+HCOO]-	283.191481	178.3
[M+CH3COO]-	297.207131	197.0
[M+Na-2H]-	259.167946	160.3
[M]+	238.19273142	163.8
[M]-	238.19382858	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe