CID 3044578

57531-88-1

Structural Information

Molecular Formula

C₁₁H₇Cl₃N₂O

SMILES

CCCOC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N

InChI

InChI=1S/C11H7Cl3N2O/c1-2-3-17-11-7(5-16)8(12)6(4-15)9(13)10(11)14/h2-3H2,1H3

InChIKey

IUYFHJWCXBQMJK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 287.9624 Da
Monoisotopic Mass: 4.1
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]+	288.96968	159.5
[M+Na]+	310.95162	172.8
[M-H]-	286.95512	162.9
[M+NH4]+	305.99622	171.9
[M+K]+	326.92556	166.5
[M+H-H2O]+	270.95966	147.9
[M+HCOO]-	332.96060	163.6
[M+CH3COO]-	346.97625	226.4
[M+Na-2H]-	308.93707	160.0
[M]+	287.96185	156.4
[M]-	287.96295	156.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.