CID 61093

141-15-1

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCC(=O)OCCC(C)CCCC(=C)C

InChI

InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3

InChIKey

PYGYQOOIXMJQOJ-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-7-enyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 148
Patents: 226.19328 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]+	227.200556	159.7
[M+Na]+	249.182498	163.7
[M-H]-	225.186004	158.9
[M+NH4]+	244.227103	178.0
[M+K]+	265.156438	162.5
[M+H-H2O]+	209.190540	154.1
[M+HCOO]-	271.191481	178.9
[M+CH3COO]-	285.207131	195.3
[M+Na-2H]-	247.167946	158.8
[M]+	226.19273142	163.6
[M]-	226.19382858	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe