CID 42035

Brn 2600617

Structural Information

Molecular Formula

C₁₀H₄Cl₄N₂O₂S

SMILES

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

InChI

InChI=1S/C10H4Cl4N2O2S/c11-6-5(4-16)7(12)9(14)10(8(6)13)19(17,18)3-1-2-15/h1,3H2

InChIKey

JNWPMAKJHMMAIG-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrachloro-4-(2-cyanoethylsulfonyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 355.87476 Da
Monoisotopic Mass: 3.1
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]+	356.88204	179.6
[M+Na]+	378.86398	192.6
[M-H]-	354.86748	183.5
[M+NH4]+	373.90858	190.4
[M+K]+	394.83792	187.2
[M+H-H2O]+	338.87202	169.4
[M+HCOO]-	400.87296	176.2
[M+CH3COO]-	414.88861	230.5
[M+Na-2H]-	376.84943	177.3
[M]+	355.87421	176.5
[M]-	355.87531	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe