CID 9554788

Citenazone

Structural Information

Molecular Formula

C₇H₆N₄S₂

SMILES

C1=C(SC(=C1)C#N)/C=N/NC(=S)N

InChI

InChI=1S/C7H6N4S2/c8-3-5-1-2-6(13-5)4-10-11-7(9)12/h1-2,4H,(H3,9,11,12)/b10-4+

InChIKey

JGKRSFYTHYYJNX-ONNFQVAWSA-N

Compound name

[(E)-(5-cyanothiophen-2-yl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 210.00339 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]+	211.01067	139.6
[M+Na]+	232.99261	146.6
[M+NH4]+	228.03721	144.3
[M+K]+	248.96655	137.3
[M-H]-	208.99611	135.2
[M+Na-2H]-	230.97806	141.5
[M]+	210.00284	139.0
[M]-	210.00394	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe