CID 305730

2-chloro-4-nitrobenzene-1-thiol

Structural Information

Molecular Formula

C₆H₄ClNO₂S

SMILES

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

InChI

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

InChIKey

APOVVHFOZVRYTL-UHFFFAOYSA-N

Compound name

2-chloro-4-nitrobenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
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	131.5
[M+Na]+	211.95435	141.0
[M-H]-	187.95785	136.0
[M+NH4]+	206.99895	152.0
[M+K]+	227.92829	133.4
[M+H-H2O]+	171.96239	132.0
[M+HCOO]-	233.96333	148.1
[M+CH3COO]-	247.97898	173.6
[M+Na-2H]-	209.93980	136.9
[M]+	188.96458	133.5
[M]-	188.96568	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe