CID 42053

4-butylsulfonyl-2,3,5,6-tetrachlorobenzonitrile

Structural Information

Molecular Formula

C₁₁H₉Cl₄NO₂S

SMILES

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

InChI

InChI=1S/C11H9Cl4NO2S/c1-2-3-4-19(17,18)11-9(14)7(12)6(5-16)8(13)10(11)15/h2-4H2,1H3

InChIKey

RDFRYOMUNDFBHZ-UHFFFAOYSA-N

Compound name

4-butylsulfonyl-2,3,5,6-tetrachlorobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 358.9108 Da
Monoisotopic Mass: 4.6
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]+	359.91808	175.6
[M+Na]+	381.90002	188.9
[M-H]-	357.90352	178.4
[M+NH4]+	376.94462	189.8
[M+K]+	397.87396	182.2
[M+H-H2O]+	341.90806	168.2
[M+HCOO]-	403.90900	172.3
[M+CH3COO]-	417.92465	218.3
[M+Na-2H]-	379.88547	173.7
[M]+	358.91025	177.1
[M]-	358.91135	177.1

Literature stripe

literature stripe

Patent stripe

patents stripe