CID 2725295

Maybridge3_004682

Structural Information

Molecular Formula

C₁₈H₁₇NO₃

SMILES

COC1=CC(=CC(=C1OC)OC)C=C(C#N)C2=CC=CC=C2

InChI

InChI=1S/C18H17NO3/c1-20-16-10-13(11-17(21-2)18(16)22-3)9-15(12-19)14-7-5-4-6-8-14/h4-11H,1-3H3

InChIKey

GPSGSMDCUCRDGD-UHFFFAOYSA-N

Compound name

2-phenyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 295.12085 Da
Monoisotopic Mass: 3.6
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]+	296.128126	170.8
[M+Na]+	318.110068	180.7
[M-H]-	294.113574	176.3
[M+NH4]+	313.154673	184.6
[M+K]+	334.084008	175.7
[M+H-H2O]+	278.118110	156.5
[M+HCOO]-	340.119051	190.0
[M+CH3COO]-	354.134701	214.0
[M+Na-2H]-	316.095516	172.8
[M]+	295.12030142	169.5
[M]-	295.12139858	169.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.