CID 5388526

Nsc636725

Structural Information

Molecular Formula

C₁₆H₁₁ClO

SMILES

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

InChI

InChI=1S/C16H11ClO/c17-14-6-3-4-11(9-14)8-13-10-12-5-1-2-7-15(12)16(13)18/h1-9H,10H2/b13-8+

InChIKey

KLAHLAAXUZQNTH-MDWZMJQESA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 254.04984 Da
Monoisotopic Mass: 4.4
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]+	255.05712	156.7
[M+Na]+	277.03906	167.2
[M-H]-	253.04256	164.6
[M+NH4]+	272.08366	177.7
[M+K]+	293.01300	159.9
[M+H-H2O]+	237.04710	150.8
[M+HCOO]-	299.04804	175.6
[M+CH3COO]-	313.06369	170.1
[M+Na-2H]-	275.02451	160.2
[M]+	254.04929	157.9
[M]-	254.05039	157.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.