CID 7323

97-08-5

Structural Information

Molecular Formula

C₆H₃Cl₂NO₄S

SMILES

C1=CC(=C(C=C1S(=O)(=O)Cl)[N+](=O)[O-])Cl

InChI

InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H

InChIKey

SEWNAJIUKSTYOP-UHFFFAOYSA-N

Compound name

4-chloro-3-nitrobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1132
Patents: 254.91599 Da
Monoisotopic Mass: 2.3
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]+	255.92327	144.1
[M+Na]+	277.90521	153.8
[M-H]-	253.90871	148.2
[M+NH4]+	272.94981	162.0
[M+K]+	293.87915	145.4
[M+H-H2O]+	237.91325	145.7
[M+HCOO]-	299.91419	154.9
[M+CH3COO]-	313.92984	180.7
[M+Na-2H]-	275.89066	150.2
[M]+	254.91544	147.8
[M]-	254.91654	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe