CID 16205800

3,7-dimethyl-6-octenyl phenoxyacetate

Structural Information

Molecular Formula

C₁₈H₂₆O₃

SMILES

CC(CCC=C(C)C)CCOC(=O)COC1=CC=CC=C1

InChI

InChI=1S/C18H26O3/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-21-17-10-5-4-6-11-17/h4-6,8,10-11,16H,7,9,12-14H2,1-3H3

InChIKey

OCXSQRQMLDBSSJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 290.1882 Da
Monoisotopic Mass: 5.5
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]+	291.195476	174.0
[M+Na]+	313.177418	177.4
[M-H]-	289.180924	176.2
[M+NH4]+	308.222023	189.2
[M+K]+	329.151358	175.1
[M+H-H2O]+	273.185460	166.6
[M+HCOO]-	335.186401	193.6
[M+CH3COO]-	349.202051	203.8
[M+Na-2H]-	311.162866	173.6
[M]+	290.18765142	178.0
[M]-	290.18874858	178.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe