CID 16038066

857288-55-2

Structural Information

Molecular Formula

C₁₇H₁₈O₂

SMILES

CC1=CC(=C(C=C1)OC)C(CC=O)C2=CC=CC=C2

InChI

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

InChIKey

PUCVWRXHWYQOFA-UHFFFAOYSA-N

Compound name

3-(2-methoxy-5-methylphenyl)-3-phenylpropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 254.13068 Da
Monoisotopic Mass: 3.4
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]+	255.137956	158.7
[M+Na]+	277.119898	165.8
[M-H]-	253.123404	165.4
[M+NH4]+	272.164503	175.7
[M+K]+	293.093838	162.3
[M+H-H2O]+	237.127940	151.0
[M+HCOO]-	299.128881	181.7
[M+CH3COO]-	313.144531	197.4
[M+Na-2H]-	275.105346	162.5
[M]+	254.13013142	161.1
[M]-	254.13122858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe