CID 707085

4886-02-6

Structural Information

Molecular Formula

C₅H₄N₂OS₂

SMILES

CSC1=C(C(=O)NS1)C#N

InChI

InChI=1S/C5H4N2OS2/c1-9-5-3(2-6)4(8)7-10-5/h1H3,(H,7,8)

InChIKey

DMKPBSKKJZGMPL-UHFFFAOYSA-N

Compound name

5-methylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 56
Patents: 171.9765 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]+	172.98378	138.0
[M+Na]+	194.96572	151.0
[M-H]-	170.96922	140.7
[M+NH4]+	190.01032	157.5
[M+K]+	210.93966	147.6
[M+H-H2O]+	154.97376	126.6
[M+HCOO]-	216.97470	148.2
[M+CH3COO]-	230.99035	186.0
[M+Na-2H]-	192.95117	138.0
[M]+	171.97595	135.4
[M]-	171.97705	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe