CID 5388527

Nsc636727

Structural Information

Molecular Formula

C₁₆H₁₁FO

SMILES

C\1C2=CC=CC=C2C(=O)/C1=C/C3=CC=CC=C3F

InChI

InChI=1S/C16H11FO/c17-15-8-4-2-6-12(15)10-13-9-11-5-1-3-7-14(11)16(13)18/h1-8,10H,9H2/b13-10+

InChIKey

FPXZIAVVLBSJHB-JLHYYAGUSA-N

Compound name

(2E)-2-[(2-fluorophenyl)methylidene]-3H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 238.07939 Da
Monoisotopic Mass: 3.9
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]+	239.08667	151.0
[M+Na]+	261.06861	160.7
[M-H]-	237.07211	157.8
[M+NH4]+	256.11321	171.7
[M+K]+	277.04255	154.7
[M+H-H2O]+	221.07665	143.7
[M+HCOO]-	283.07759	173.5
[M+CH3COO]-	297.09324	164.4
[M+Na-2H]-	259.05406	154.7
[M]+	238.07884	149.0
[M]-	238.07994	149.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.