CID 22019223

36778-15-1

Structural Information

Molecular Formula

C₄H₂N₂O₄S

SMILES

C1=C(SN=C1C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C4H2N2O4S/c7-4(8)2-1-3(6(9)10)11-5-2/h1H,(H,7,8)

InChIKey

VYNSNKZEWKFVJN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 53
Patents: 173.97353 Da
Monoisotopic Mass: 1.0
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]+	174.98081	129.6
[M+Na]+	196.96275	137.9
[M-H]-	172.96625	131.6
[M+NH4]+	192.00735	149.0
[M+K]+	212.93669	132.4
[M+H-H2O]+	156.97079	128.5
[M+HCOO]-	218.97173	149.1
[M+CH3COO]-	232.98738	166.2
[M+Na-2H]-	194.94820	134.1
[M]+	173.97298	129.1
[M]-	173.97408	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe