CID 24319

2-nitrobenzenesulfenyl chloride

Structural Information

Molecular Formula

C₆H₄ClNO₂S

SMILES

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

InChI

InChI=1S/C6H4ClNO2S/c7-11-6-4-2-1-3-5(6)8(9)10/h1-4H

InChIKey

NTNKNFHIAFDCSJ-UHFFFAOYSA-N

Compound name

(2-nitrophenyl) thiohypochlorite

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 37
References: 995
Patents: 188.96513 Da
Monoisotopic Mass: 2.6
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]+	189.97241	132.2
[M+Na]+	211.95435	140.8
[M-H]-	187.95785	136.3
[M+NH4]+	206.99895	152.3
[M+K]+	227.92829	133.2
[M+H-H2O]+	171.96239	132.4
[M+HCOO]-	233.96333	148.8
[M+CH3COO]-	247.97898	172.6
[M+Na-2H]-	209.93980	138.1
[M]+	188.96458	133.8
[M]-	188.96568	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe