CID 3044211

Brn 2597142

Structural Information

Molecular Formula

C₁₀H₇Cl₄NO₂S

SMILES

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

InChI

InChI=1S/C10H7Cl4NO2S/c1-4(2)18(16,17)10-8(13)6(11)5(3-15)7(12)9(10)14/h4H,1-2H3

InChIKey

GGTVKEBYBCEUQC-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrachloro-4-propan-2-ylsulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 344.89517 Da
Monoisotopic Mass: 4.2
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]+	345.90245	170.8
[M+Na]+	367.88439	184.2
[M-H]-	343.88789	173.9
[M+NH4]+	362.92899	185.4
[M+K]+	383.85833	178.1
[M+H-H2O]+	327.89243	163.8
[M+HCOO]-	389.89337	167.1
[M+CH3COO]-	403.90902	216.5
[M+Na-2H]-	365.86984	168.5
[M]+	344.89462	171.7
[M]-	344.89572	171.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.