CID 34217

28343-61-5

Structural Information

Molecular Formula

C₈HCl₃N₂O

SMILES

C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O

InChI

InChI=1S/C8HCl3N2O/c9-5-3(1-12)6(10)7(11)8(14)4(5)2-13/h14H

InChIKey

MDQKYGOECVSPIW-UHFFFAOYSA-N

Compound name

2,4,5-trichloro-6-hydroxybenzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 482
References: 48
Patents: 245.91545 Da
Monoisotopic Mass: 2.5
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]+	246.922726	153.5
[M+Na]+	268.904668	167.3
[M-H]-	244.908174	156.4
[M+NH4]+	263.949273	166.4
[M+K]+	284.878608	161.0
[M+H-H2O]+	228.912710	142.6
[M+HCOO]-	290.913651	157.2
[M+CH3COO]-	304.929301	219.4
[M+Na-2H]-	266.890116	154.4
[M]+	245.91490142	148.5
[M]-	245.91599858	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe