CID 139595247

Dtxsid401028293

Structural Information

Molecular Formula

C₈H₃Cl₃N₂O

SMILES

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

InChI

InChI=1S/C8H3Cl3N2O/c9-4-1-3(2-12)6(10)5(7(4)11)8(13)14/h1H,(H2,13,14)

InChIKey

HKEBOOZYLHQFMC-UHFFFAOYSA-N

Compound name

2,3,6-trichloro-5-cyanobenzamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 247.93109 Da
Monoisotopic Mass: 2.4
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]+	248.938366	150.1
[M+Na]+	270.920308	163.6
[M-H]-	246.923814	152.4
[M+NH4]+	265.964913	167.0
[M+K]+	286.894248	156.9
[M+H-H2O]+	230.928350	141.6
[M+HCOO]-	292.929291	157.6
[M+CH3COO]-	306.944941	204.9
[M+Na-2H]-	268.905756	151.4
[M]+	247.93054142	147.5
[M]-	247.93163858	147.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.