CID 42039

56916-72-4

Structural Information

Molecular Formula

C₁₁H₉Cl₄NO₃S

SMILES

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

InChI

InChI=1S/C11H9Cl4NO3S/c1-2-19-3-4-20(17,18)11-9(14)7(12)6(5-16)8(13)10(11)15/h2-4H2,1H3

InChIKey

GBITXFDURSIVHU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 374.90573 Da
Monoisotopic Mass: 3.6
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]+	375.91301	176.7
[M+Na]+	397.89495	189.9
[M-H]-	373.89845	179.6
[M+NH4]+	392.93955	190.4
[M+K]+	413.86889	183.8
[M+H-H2O]+	357.90299	169.4
[M+HCOO]-	419.90393	173.8
[M+CH3COO]-	433.91958	219.9
[M+Na-2H]-	395.88040	175.2
[M]+	374.90518	179.5
[M]-	374.90628	179.5

Literature stripe

literature stripe

Patent stripe

patents stripe