CID 2803132

5-(2-pyridylmethylene)-2-thiobarbituric acid

Structural Information

Molecular Formula

C₁₀H₇N₃O₂S

SMILES

C1=CC=NC(=C1)C=C2C(=O)NC(=S)NC2=O

InChI

InChI=1S/C10H7N3O2S/c14-8-7(9(15)13-10(16)12-8)5-6-3-1-2-4-11-6/h1-5H,(H2,12,13,14,15,16)

InChIKey

ADSHHMXOPOSYGL-UHFFFAOYSA-N

Compound name

5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3
Patents: 233.0259 Da
Monoisotopic Mass: 0.5
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]+	234.03318	151.5
[M+Na]+	256.01512	163.5
[M+NH4]+	251.05972	157.5
[M+K]+	271.98906	155.8
[M-H]-	232.01862	151.9
[M+Na-2H]-	254.00057	156.0
[M]+	233.02535	153.4
[M]-	233.02645	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe