CID 61658475

1247793-72-1

Structural Information

Molecular Formula

C₉H₇ClN₂O₂S

SMILES

C1CS(=O)(=O)CC2=CC(=C(N=C21)Cl)C#N

InChI

InChI=1S/C9H7ClN2O2S/c10-9-6(4-11)3-7-5-15(13,14)2-1-8(7)12-9/h3H,1-2,5H2

InChIKey

TWNJXKWZTKTFTG-UHFFFAOYSA-N

Compound name

2-chloro-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.99167 Da
Monoisotopic Mass: 0.8
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]+	242.998946	149.4
[M+Na]+	264.980888	163.5
[M-H]-	240.984394	153.3
[M+NH4]+	260.025493	168.6
[M+K]+	280.954828	156.9
[M+H-H2O]+	224.988930	138.8
[M+HCOO]-	286.989871	158.3
[M+CH3COO]-	301.005521	161.3
[M+Na-2H]-	262.966336	154.4
[M]+	241.99112142	147.7
[M]-	241.99221858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.