CID 5366044

Geranyl phenylacetate

Structural Information

Molecular Formula

C₁₈H₂₄O₂

SMILES

CC(=CCC/C(=C/COC(=O)CC1=CC=CC=C1)/C)C

InChI

InChI=1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+

InChIKey

UXAIJXIHZDZMSK-FOWTUZBSSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 2529
Patents: 272.17764 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]+	273.18492	169.3
[M+Na]+	295.16686	173.2
[M-H]-	271.17036	171.7
[M+NH4]+	290.21146	185.4
[M+K]+	311.14080	169.8
[M+H-H2O]+	255.17490	162.3
[M+HCOO]-	317.17584	189.0
[M+CH3COO]-	331.19149	200.4
[M+Na-2H]-	293.15231	169.0
[M]+	272.17709	171.2
[M]-	272.17819	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe