CID 60985

Citronellyl isobutyrate

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

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

InChI

InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3

InChIKey

ZGPPERKMXSGYRK-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 1373
Patents: 226.19328 Da
Monoisotopic Mass: 4.8
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]+	227.200556	159.7
[M+Na]+	249.182498	163.6
[M-H]-	225.186004	159.1
[M+NH4]+	244.227103	178.0
[M+K]+	265.156438	162.9
[M+H-H2O]+	209.190540	154.3
[M+HCOO]-	271.191481	177.9
[M+CH3COO]-	285.207131	195.5
[M+Na-2H]-	247.167946	157.6
[M]+	226.19273142	162.8
[M]-	226.19382858	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe