CID 3050951

Brn 2859862

Structural Information

Molecular Formula

C₉H₄Cl₃N₃

SMILES

CNC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N

InChI

InChI=1S/C9H4Cl3N3/c1-15-9-5(3-14)6(10)4(2-13)7(11)8(9)12/h15H,1H3

InChIKey

SNEFUNCZVQUSKN-UHFFFAOYSA-N

Compound name

2,4,5-trichloro-6-(methylamino)benzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 258.94708 Da
Monoisotopic Mass: 3.8
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]+	259.95436	159.9
[M+Na]+	281.93630	172.9
[M-H]-	257.93980	163.1
[M+NH4]+	276.98090	172.5
[M+K]+	297.91024	166.7
[M+H-H2O]+	241.94434	148.3
[M+HCOO]-	303.94528	164.5
[M+CH3COO]-	317.96093	224.6
[M+Na-2H]-	279.92175	160.4
[M]+	258.94653	154.7
[M]-	258.94763	154.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.