CID 69911

9-acetylanthracene

Structural Information

Molecular Formula

C₁₆H₁₂O

SMILES

CC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31

InChI

InChI=1S/C16H12O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,1H3

InChIKey

NXXNVJDXUHMAHU-UHFFFAOYSA-N

Compound name

1-anthracen-9-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1107
Patents: 220.08882 Da
Monoisotopic Mass: 4.2
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]+	221.096096	146.0
[M+Na]+	243.078038	156.0
[M-H]-	219.081544	152.0
[M+NH4]+	238.122643	166.6
[M+K]+	259.051978	151.1
[M+H-H2O]+	203.086080	139.3
[M+HCOO]-	265.087021	168.7
[M+CH3COO]-	279.102671	159.8
[M+Na-2H]-	241.063486	155.2
[M]+	220.08827142	148.0
[M]-	220.08936858	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe