CID 53399539

1167056-78-1

Structural Information

Molecular Formula

C₅H₂N₂O₂S

SMILES

C1=C(SC(=N1)C#N)C(=O)O

InChI

InChI=1S/C5H2N2O2S/c6-1-4-7-2-3(10-4)5(8)9/h2H,(H,8,9)

InChIKey

HXESXQPYEOMMBC-UHFFFAOYSA-N

Compound name

2-cyano-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 153.9837 Da
Monoisotopic Mass: 0.9
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]+	154.99098	132.9
[M+Na]+	176.97292	144.4
[M-H]-	152.97642	135.0
[M+NH4]+	172.01752	152.2
[M+K]+	192.94686	142.5
[M+H-H2O]+	136.98096	120.7
[M+HCOO]-	198.98190	147.7
[M+CH3COO]-	212.99755	183.0
[M+Na-2H]-	174.95837	134.9
[M]+	153.98315	129.7
[M]-	153.98425	129.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe