CID 21619

5464-64-2

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=S=O)Cl

InChI

InChI=1S/C6H4ClNOS/c7-5-3-1-2-4-6(5)8-10-9/h1-4H

InChIKey

SNJYAKTWBPXJGR-UHFFFAOYSA-N

Compound name

1-chloro-2-(sulfinylamino)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 172.97021 Da
Monoisotopic Mass: 3.1
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]+	173.977486	128.3
[M+Na]+	195.959428	138.9
[M-H]-	171.962934	134.2
[M+NH4]+	191.004033	150.7
[M+K]+	211.933368	135.0
[M+H-H2O]+	155.967470	123.6
[M+HCOO]-	217.968411	147.0
[M+CH3COO]-	231.984061	178.2
[M+Na-2H]-	193.944876	134.2
[M]+	172.96966142	132.5
[M]-	172.97075858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe