CID 5353011

Geranyl benzoate

Structural Information

Molecular Formula

C₁₇H₂₂O₂

SMILES

CC(=CCC/C(=C/COC(=O)C1=CC=CC=C1)/C)C

InChI

InChI=1S/C17H22O2/c1-14(2)8-7-9-15(3)12-13-19-17(18)16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+

InChIKey

YDVXYTIIPGKIJP-NTCAYCPXSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 535
Patents: 258.162 Da
Monoisotopic Mass: 5.1
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]+	259.16928	164.6
[M+Na]+	281.15122	169.0
[M-H]-	257.15472	167.2
[M+NH4]+	276.19582	181.3
[M+K]+	297.12516	165.8
[M+H-H2O]+	241.15926	157.9
[M+HCOO]-	303.16020	184.7
[M+CH3COO]-	317.17585	197.4
[M+Na-2H]-	279.13667	164.8
[M]+	258.16145	166.1
[M]-	258.16255	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe