CID 93649

Benzyl eugenol

Structural Information

Molecular Formula

C₁₇H₁₈O₂

SMILES

COC1=C(C=CC(=C1)CC=C)OCC2=CC=CC=C2

InChI

InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-6,8-12H,1,7,13H2,2H3

InChIKey

NSCLRALYUOMPCL-UHFFFAOYSA-N

Compound name

2-methoxy-1-phenylmethoxy-4-prop-2-enylbenzene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 173
Patents: 254.13068 Da
Monoisotopic Mass: 4.2
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]+	255.137956	158.6
[M+Na]+	277.119898	166.0
[M-H]-	253.123404	165.2
[M+NH4]+	272.164503	175.6
[M+K]+	293.093838	162.0
[M+H-H2O]+	237.127940	150.8
[M+HCOO]-	299.128881	182.6
[M+CH3COO]-	313.144531	196.5
[M+Na-2H]-	275.105346	163.6
[M]+	254.13013142	161.6
[M]-	254.13122858	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe