CID 3050955

Brn 2663971

Structural Information

Molecular Formula

C₁₂H₉Cl₃N₂O

SMILES

CCCCOC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N

InChI

InChI=1S/C12H9Cl3N2O/c1-2-3-4-18-12-8(6-17)9(13)7(5-16)10(14)11(12)15/h2-4H2,1H3

InChIKey

YWMXKSRKXHVTLC-UHFFFAOYSA-N

Compound name

4-butoxy-2,5,6-trichlorobenzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 301.97806 Da
Monoisotopic Mass: 4.5
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]+	302.98534	162.1
[M+Na]+	324.96728	175.2
[M-H]-	300.97078	165.4
[M+NH4]+	320.01188	174.1
[M+K]+	340.94122	168.6
[M+H-H2O]+	284.97532	150.4
[M+HCOO]-	346.97626	166.0
[M+CH3COO]-	360.99191	228.2
[M+Na-2H]-	322.95273	162.2
[M]+	301.97751	159.2
[M]-	301.97861	159.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.