CID 23447772

2,6-dichloro-3-nitrobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₆H₂Cl₃NO₄S

SMILES

C1=CC(=C(C(=C1[N+](=O)[O-])Cl)S(=O)(=O)Cl)Cl

InChI

InChI=1S/C6H2Cl3NO4S/c7-3-1-2-4(10(11)12)5(8)6(3)15(9,13)14/h1-2H

InChIKey

KMRQWMSLMFLCKC-UHFFFAOYSA-N

Compound name

2,6-dichloro-3-nitrobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 288.877 Da
Monoisotopic Mass: 3.0
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]+	289.884276	150.6
[M+Na]+	311.866218	160.2
[M-H]-	287.869724	153.7
[M+NH4]+	306.910823	167.1
[M+K]+	327.840158	151.7
[M+H-H2O]+	271.874260	153.2
[M+HCOO]-	333.875201	155.9
[M+CH3COO]-	347.890851	187.4
[M+Na-2H]-	309.851666	154.8
[M]+	288.87645142	154.5
[M]-	288.87754858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe