CID 5365992

Geranyl caproate

Structural Information

Molecular Formula

C₁₆H₂₈O₂

SMILES

CCCCCC(=O)OC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+

InChIKey

ARVSCQUZFFSNKF-NTCAYCPXSA-N

Compound name

[(2E)-3,7-dimethylocta-2,6-dienyl] hexanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 4
References: 244
Patents: 252.20892 Da
Monoisotopic Mass: 5.4
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]+	253.21620	167.6
[M+Na]+	275.19814	171.2
[M-H]-	251.20164	166.5
[M+NH4]+	270.24274	184.9
[M+K]+	291.17208	168.9
[M+H-H2O]+	235.20618	161.8
[M+HCOO]-	297.20712	186.3
[M+CH3COO]-	311.22277	199.1
[M+Na-2H]-	273.18359	165.7
[M]+	252.20837	171.3
[M]-	252.20947	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe