CID 853162

102368-13-8

Structural Information

Molecular Formula

C₁₁H₈N₂O₂S

SMILES

C1=CC(=O)N(C=C1)C(=S)N2C=CC=CC2=O

InChI

InChI=1S/C11H8N2O2S/c14-9-5-1-3-7-12(9)11(16)13-8-4-2-6-10(13)15/h1-8H

InChIKey

KXMMNJQMGILZDB-UHFFFAOYSA-N

Compound name

1-(2-oxopyridine-1-carbothioyl)pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1201
Patents: 232.03065 Da
Monoisotopic Mass: 1.2
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]+	233.037926	146.9
[M+Na]+	255.019868	157.7
[M-H]-	231.023374	152.0
[M+NH4]+	250.064473	162.8
[M+K]+	270.993808	152.8
[M+H-H2O]+	215.027910	139.1
[M+HCOO]-	277.028851	164.6
[M+CH3COO]-	291.044501	185.7
[M+Na-2H]-	253.005316	150.9
[M]+	232.03010142	148.9
[M]-	232.03119858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe