CID 75201

2,4-dinitrobenzenethiol

Structural Information

Molecular Formula

C₆H₄N₂O₄S

SMILES

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

InChI

InChI=1S/C6H4N2O4S/c9-7(10)4-1-2-6(13)5(3-4)8(11)12/h1-3,13H

InChIKey

MHKRINONGZJSSL-UHFFFAOYSA-N

Compound name

2,4-dinitrobenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 323
Patents: 199.98918 Da
Monoisotopic Mass: 1.6
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]+	200.99646	137.8
[M+Na]+	222.97840	151.1
[M+NH4]+	218.02300	146.0
[M+K]+	238.95234	149.0
[M-H]-	198.98190	142.2
[M+Na-2H]-	220.96385	143.4
[M]+	199.98863	141.1
[M]-	199.98973	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe