CID 6538959

Cb-403

Structural Information

Molecular Formula

C₁₇H₁₆O₂

SMILES

CC1=CC=CC=C1COC2=CC=CC=C2/C=C/C=O

InChI

InChI=1S/C17H16O2/c1-14-7-2-3-9-16(14)13-19-17-11-5-4-8-15(17)10-6-12-18/h2-12H,13H2,1H3/b10-6+

InChIKey

BIYYAALWGHMYTO-UXBLZVDNSA-N

Compound name

(E)-3-[2-[(2-methylphenyl)methoxy]phenyl]prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 252.11504 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]+	253.12232	157.5
[M+Na]+	275.10426	165.3
[M-H]-	251.10776	164.2
[M+NH4]+	270.14886	174.6
[M+K]+	291.07820	160.6
[M+H-H2O]+	235.11230	149.8
[M+HCOO]-	297.11324	181.7
[M+CH3COO]-	311.12889	195.1
[M+Na-2H]-	273.08971	162.5
[M]+	252.11449	159.8
[M]-	252.11559	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe