CID 3050953

Brn 2872472

Structural Information

Molecular Formula

C₁₁H₆Cl₃N₃

SMILES

C=CCNC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N

InChI

InChI=1S/C11H6Cl3N3/c1-2-3-17-11-7(5-16)8(12)6(4-15)9(13)10(11)14/h2,17H,1,3H2

InChIKey

FASVOYVPXAFUKE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 284.96274 Da
Monoisotopic Mass: 4.4
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]+	285.97002	166.4
[M+Na]+	307.95196	179.0
[M-H]-	283.95546	169.3
[M+NH4]+	302.99656	178.3
[M+K]+	323.92590	172.1
[M+H-H2O]+	267.96000	154.4
[M+HCOO]-	329.96094	170.6
[M+CH3COO]-	343.97659	227.7
[M+Na-2H]-	305.93741	166.1
[M]+	284.96219	161.2
[M]-	284.96329	161.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.