CID 7982

Schembl1772143

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CC(C)CC(=O)OCCC(=CCC=C(C)C)C

InChI

InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7-8,13H,6,9-11H2,1-5H3

InChIKey

BBEADJUJSGDTDD-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-3,6-dienyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 238.19328 Da
Monoisotopic Mass: 4.9
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	162.7
[M+Na]+	261.182498	166.5
[M-H]-	237.186004	161.9
[M+NH4]+	256.227103	180.5
[M+K]+	277.156438	165.0
[M+H-H2O]+	221.190540	157.2
[M+HCOO]-	283.191481	180.8
[M+CH3COO]-	297.207131	196.9
[M+Na-2H]-	259.167946	160.1
[M]+	238.19273142	165.4
[M]-	238.19382858	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe