CID 11052060

2-amino-3-cyano-5-nitrothiophene

Structural Information

Molecular Formula

C₅H₃N₃O₂S

SMILES

C1=C(SC(=C1C#N)N)[N+](=O)[O-]

InChI

InChI=1S/C5H3N3O2S/c6-2-3-1-4(8(9)10)11-5(3)7/h1H,7H2

InChIKey

CFKZMYPOJOKAAD-UHFFFAOYSA-N

Compound name

2-amino-5-nitrothiophene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 168.9946 Da
Monoisotopic Mass: 1.7
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]+	170.001876	140.6
[M+Na]+	191.983818	151.0
[M-H]-	167.987324	144.6
[M+NH4]+	187.028423	159.8
[M+K]+	207.957758	145.2
[M+H-H2O]+	151.991860	132.5
[M+HCOO]-	213.992801	159.1
[M+CH3COO]-	228.008451	185.1
[M+Na-2H]-	189.969266	143.7
[M]+	168.99405142	134.2
[M]-	168.99514858	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe