CID 7488

Terephthaloyl chloride

Structural Information

Molecular Formula

C₈H₄Cl₂O₂

SMILES

C1=CC(=CC=C1C(=O)Cl)C(=O)Cl

InChI

InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H

InChIKey

LXEJRKJRKIFVNY-UHFFFAOYSA-N

Compound name

benzene-1,4-dicarbonyl chloride

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 44
References: 39419
Patents: 201.95883 Da
Monoisotopic Mass: 4.0
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]+	202.96611	133.2
[M+Na]+	224.94805	143.2
[M-H]-	200.95155	136.7
[M+NH4]+	219.99265	153.6
[M+K]+	240.92199	138.8
[M+H-H2O]+	184.95609	129.9
[M+HCOO]-	246.95703	147.5
[M+CH3COO]-	260.97268	182.1
[M+Na-2H]-	222.93350	137.9
[M]+	201.95828	136.6
[M]-	201.95938	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe