CID 8835

Citronellyl butyrate

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

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

InChI

InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3

InChIKey

XQPZQXTWYZAXAK-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-enyl butanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 504
Patents: 226.19328 Da
Monoisotopic Mass: 4.6
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]+	227.20056	158.8
[M+Na]+	249.18250	166.9
[M+NH4]+	244.22710	164.9
[M+K]+	265.15644	161.4
[M-H]-	225.18600	157.0
[M+Na-2H]-	247.16795	159.6
[M]+	226.19273	159.1
[M]-	226.19383	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe