CID 519294

5-nitrothiophene-2-carbonitrile

Structural Information

Molecular Formula

C₅H₂N₂O₂S

SMILES

C1=C(SC(=C1)[N+](=O)[O-])C#N

InChI

InChI=1S/C5H2N2O2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H

InChIKey

FLYONFCGDKAMIH-UHFFFAOYSA-N

Compound name

5-nitrothiophene-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 240
Patents: 153.9837 Da
Monoisotopic Mass: 1.8
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]+	154.99098	137.7
[M+Na]+	176.97292	148.5
[M-H]-	152.97642	142.1
[M+NH4]+	172.01752	158.0
[M+K]+	192.94686	142.9
[M+H-H2O]+	136.98096	129.9
[M+HCOO]-	198.98190	156.1
[M+CH3COO]-	212.99755	180.7
[M+Na-2H]-	174.95837	141.7
[M]+	153.98315	132.7
[M]-	153.98425	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe