CID 948589

Tpi-1

Structural Information

Molecular Formula

C₁₂H₆Cl₂O₂

SMILES

C1=CC(=C(C=C1Cl)C2=CC(=O)C=CC2=O)Cl

InChI

InChI=1S/C12H6Cl2O2/c13-7-1-3-11(14)9(5-7)10-6-8(15)2-4-12(10)16/h1-6H

InChIKey

ZKHFYORNAYYOTM-UHFFFAOYSA-N

Compound name

2-(2,5-dichlorophenyl)cyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 29
Patents: 251.97449 Da
Monoisotopic Mass: 2.9
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]+	252.98177	148.0
[M+Na]+	274.96371	165.5
[M+NH4]+	270.00831	157.7
[M+K]+	290.93765	156.5
[M-H]-	250.96721	152.6
[M+Na-2H]-	272.94916	157.5
[M]+	251.97394	152.6
[M]-	251.97504	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe