CID 2760201

1-(4-nitrophenyl)-1h-imidazole-2-thiol

Structural Information

Molecular Formula

C₉H₇N₃O₂S

SMILES

C1=CC(=CC=C1N2C=CNC2=S)[N+](=O)[O-]

InChI

InChI=1S/C9H7N3O2S/c13-12(14)8-3-1-7(2-4-8)11-6-5-10-9(11)15/h1-6H,(H,10,15)

InChIKey

NAHKZPQOMYCQIE-UHFFFAOYSA-N

Compound name

3-(4-nitrophenyl)-1H-imidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 221.0259 Da
Monoisotopic Mass: 1.3
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]+	222.03318	141.9
[M+Na]+	244.01512	155.4
[M+NH4]+	239.05972	149.7
[M+K]+	259.98906	151.8
[M-H]-	220.01862	145.4
[M+Na-2H]-	242.00057	148.9
[M]+	221.02535	145.0
[M]-	221.02645	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe