CID 6437720

Citronellyl cinnamate

Structural Information

Molecular Formula

C₁₉H₂₆O₂

SMILES

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

InChI

InChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+

InChIKey

KMXKQELDKDGFRN-OUKQBFOZSA-N

Compound name

3,7-dimethyloct-6-enyl (E)-3-phenylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 11
Patents: 286.19327 Da
Monoisotopic Mass: 6.3
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]+	287.20055	174.0
[M+Na]+	309.18249	177.5
[M-H]-	285.18599	176.1
[M+NH4]+	304.22709	189.5
[M+K]+	325.15643	173.7
[M+H-H2O]+	269.19053	166.8
[M+HCOO]-	331.19147	193.3
[M+CH3COO]-	345.20712	203.4
[M+Na-2H]-	307.16794	173.1
[M]+	286.19272	176.2
[M]-	286.19382	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe