CID 121117

1470-36-6

Structural Information

Molecular Formula

C₁₅H₉ClO₂

SMILES

C1=CC=C(C=C1)C2C(=O)C3=C(C2=O)C=C(C=C3)Cl

InChI

InChI=1S/C15H9ClO2/c16-10-6-7-11-12(8-10)15(18)13(14(11)17)9-4-2-1-3-5-9/h1-8,13H

InChIKey

BWCUJWSBZYTJTR-UHFFFAOYSA-N

Compound name

5-chloro-2-phenylindene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.0291 Da
Monoisotopic Mass: 3.5
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]+	257.03638	154.4
[M+Na]+	279.01832	166.0
[M-H]-	255.02182	162.8
[M+NH4]+	274.06292	175.4
[M+K]+	294.99226	159.6
[M+H-H2O]+	239.02636	148.8
[M+HCOO]-	301.02730	173.8
[M+CH3COO]-	315.04295	168.4
[M+Na-2H]-	277.00377	157.9
[M]+	256.02855	157.2
[M]-	256.02965	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe