CID 8767

Citronellyl phenylacetate

Structural Information

Molecular Formula

C₁₈H₂₆O₂

SMILES

CC(CCC=C(C)C)CCOC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3

InChIKey

CVJBFMVLVJZZMM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 258
Patents: 274.19327 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]+	275.200546	170.8
[M+Na]+	297.182488	174.3
[M-H]-	273.185994	173.0
[M+NH4]+	292.227093	186.7
[M+K]+	313.156428	171.4
[M+H-H2O]+	257.190530	163.6
[M+HCOO]-	319.191471	190.2
[M+CH3COO]-	333.207121	201.9
[M+Na-2H]-	295.167936	170.3
[M]+	274.19272142	173.4
[M]-	274.19381858	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe