CID 108597

Einecs 259-167-5

Structural Information

Molecular Formula

C₁₈H₁₈O₂

SMILES

CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC(=O)C=C

InChI

InChI=1S/C18H18O2/c1-4-17(19)20-16-12-10-15(11-13-16)18(2,3)14-8-6-5-7-9-14/h4-13H,1H2,2-3H3

InChIKey

LXSJHLYEDBJAGK-UHFFFAOYSA-N

Compound name

[4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 344
Patents: 266.13068 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]+	267.137956	162.2
[M+Na]+	289.119898	168.8
[M-H]-	265.123404	168.8
[M+NH4]+	284.164503	178.5
[M+K]+	305.093838	164.9
[M+H-H2O]+	249.127940	155.0
[M+HCOO]-	311.128881	183.6
[M+CH3COO]-	325.144531	198.1
[M+Na-2H]-	287.105346	167.0
[M]+	266.13013142	163.4
[M]-	266.13122858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe