CID 3016028

38982-12-6

Structural Information

Molecular Formula

C₁₇H₁₂O

SMILES

C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C=CC=O

InChI

InChI=1S/C17H12O/c18-11-5-10-17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-12H

InChIKey

NLHDGEXLFCDTHQ-UHFFFAOYSA-N

Compound name

3-anthracen-9-ylprop-2-enal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 55
Patents: 232.08882 Da
Monoisotopic Mass: 4.6
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]+	233.096096	149.5
[M+Na]+	255.078038	159.8
[M-H]-	231.081544	155.3
[M+NH4]+	250.122643	169.7
[M+K]+	271.051978	153.5
[M+H-H2O]+	215.086080	142.5
[M+HCOO]-	277.087021	173.1
[M+CH3COO]-	291.102671	163.1
[M+Na-2H]-	253.063486	159.3
[M]+	232.08827142	151.7
[M]-	232.08936858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe